CAS
934965-62-5 Purity
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934965-62-5 Purity
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4-[(3-Chloropropyl)thio]-benzonitrile
CAS
93498-68-1
Catalog Number
ACM93498681
Category
Other Products
Molecular Weight
211.715
Molecular Formula
C10H10ClNS
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Specification
Synonyms
4-[(3-CHLOROPROPYL)THIO]-BENZONITRILE
IUPAC Name
4-(3-chloropropylsulfanyl)benzonitrile
Canonical SMILES
C1=CC(=CC=C1C#N)SCCCCl
InChI Key
QKUYURKARUYGLU-UHFFFAOYSA-N
Exact Mass
211.02200
H-Bond Acceptor
2
H-Bond Donor
0
What is the molecular formula of the compound 4-[(3-Chloropropyl)thio]-benzonitrile?
The molecular formula is C10H10ClNS.
What is the molecular weight of 4-[(3-Chloropropyl)thio]-benzonitrile?
The molecular weight is 211.71 g/mol.
When was the compound created in PubChem?
The compound was created on February 8, 2007.
What is the IUPAC name of 4-[(3-Chloropropyl)thio]-benzonitrile?
The IUPAC name is 4-(3-chloropropylsulfanyl)benzonitrile.
What is the InChIKey of the compound?
The InChIKey is QKUYURKARUYGLU-UHFFFAOYSA-N.
How many hydrogen bond acceptors does the compound have?
The compound has 2 hydrogen bond acceptors.
What is the topological polar surface area of 4-[(3-Chloropropyl)thio]-benzonitrile?
The topological polar surface area is 49.1 Å2.
How many rotatable bonds does the compound have?
The compound has 4 rotatable bonds.
Is the compound canonicalized?
Yes, the compound is canonicalized.
What is the XLogP3-AA value of 4-[(3-Chloropropyl)thio]-benzonitrile?
The XLogP3-AA value is 3.1.
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