CAS
91-48-5 Purity
95%+
91-48-5 Purity
95%+
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Methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CAS
91489-09-7
Catalog Number
ACM91489097
Category
Other Products
Molecular Weight
196.266080 [g/mol]
Molecular Formula
C10H12O2S
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Specification
Synonyms
MolPort-002-465-516, ZINC03887000, HMS1783D10, CID3549325, EN300-07572, 91489-09-7
IUPAC Name
methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
Canonical SMILES
COC(=O)C1=CC2=C(S1)CCCC2
InChI Key
DRUHJJUOXRIIEJ-UHFFFAOYSA-N
Boiling Point
334.3ºC at 760mmHg
Flash Point
156ºC
Density
1.199g/cm³
Exact Mass
196.05600
H-Bond Acceptor
2
H-Bond Donor
0
What is the molecular formula of methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The molecular formula is C10H12O2S.
When was methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate created in PubChem?
It was created on 2005-09-08.
What is the computed IUPAC name of methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The computed IUPAC name is methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the InChIKey of methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is DRUHJJUOXRIIEJ-UHFFFAOYSA-N.
What is the molecular weight of methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The molecular weight is 196.27 g/mol.
How many hydrogen bond acceptors does methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate have?
It has 3 hydrogen bond acceptors.
What is the topological polar surface area of methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The topological polar surface area is 54.5 Å2.
Is methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate a canonicalized compound?
Yes, it is canonicalized.
What is the rotatable bond count of methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
It has 2 rotatable bonds.
What is the complexity value of methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The complexity value is 205.
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