CAS
952-10-3 Purity
96%
952-10-3 Purity
96%
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[1]Benzothieno[2,3-d]pyrimidin-4(1H)-one,5,6,7,8-tetrahydro-7-methyl-
CAS
95211-71-5
Catalog Number
ACM95211715
Category
Other Products
Molecular Weight
220.29
Molecular Formula
C11H12N2OS
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Specification
Synonyms
[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE, 5,6,7,8-TETRAHYDRO-7-METHYL-;7-METHYL-5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE;3-d)pyrimidin-4(1h)-one,5,6,7,8-tetrahydro-7-methyl-(1)benzothieno(;5,6,7,8-tetrahydro-7-methyl-(1)benzothieno(2,3-
IUPAC Name
7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
Canonical SMILES
CC1CCC2=C(C1)SC3=C2C(=O)NC=N3
InChI Key
YSMXTYUERRJGMR-UHFFFAOYSA-N
Boiling Point
477.1ºC at 760 mmHg
Flash Point
242.3ºC
Density
1.52g/cm³
Exact Mass
220.06700
H-Bond Acceptor
2
H-Bond Donor
1
What is the molecular formula of the compound referenced in PubChem CID 2790041?
The molecular formula is C11H12N2OS.
What is the molecular weight of the compound?
The molecular weight is 220.29 g/mol.
What is the IUPAC name of the compound?
The IUPAC name is 7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the InChI representation of the compound?
The InChI is InChI=1S/C11H12N2OS/c1-6-2-3-7-8(4-6)15-11-9(7)10(14)12-5-13-11/h5-6H,2-4H2,1H3,(H,12,13,14).
What is the InChIKey of the compound?
The InChIKey is YSMXTYUERRJGMR-UHFFFAOYSA-N.
What is the canonical SMILES representation of the compound?
The canonical SMILES is CC1CCC2=C(C1)SC3=C2C(=O)NC=N3.
What is the CAS number of the compound?
The CAS number is 95211-71-5.
How many hydrogen bond donor counts does the compound have?
The compound has 1 hydrogen bond donor count.
What is the XLogP3-AA value of the compound?
The XLogP3-AA value is 2.4.
Is the compound canonicalized?
Yes, the compound is canonicalized.
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CAS
95211-68-0 Purity
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95211-68-0 Purity
96%
