3-[3-[(2-chlorophenyl)sulfanylmethyl]phenyl]-3-oxopropanenitrile

C16H12ClNOS — CID 2821238

IUPAC3-[3-[(2-chlorophenyl)sulfanylmethyl]phenyl]-3-oxopropanenitrile
SMILESN#CCC(=O)c1cccc(CSc2ccccc2Cl)c1
InChIInChI=1S/C16H12ClNOS/c17-14-6-1-2-7-16(14)20-11-12-4-3-5-13(10-12)15(19)8-9-18/h1-7,10H,8,11H2
InChIKeyCBIWCSPBAAKJPN-UHFFFAOYSA-N
MW301.80 g/mol
LogP4.73
Rot. Bonds5

About 3-[3-[(2-chlorophenyl)sulfanylmethyl]phenyl]-3-oxopropanenitrile

3-[3-[(2-chlorophenyl)sulfanylmethyl]phenyl]-3-oxopropanenitrile (PubChem CID 2821238) has the molecular formula C16H12ClNOS and a molecular weight of 301.80 g/mol. Its IUPAC name is 3-[3-[(2-chlorophenyl)sulfanylmethyl]phenyl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[3-[(2-chlorophenyl)sulfanylmethyl]phenyl]-3-oxopropanenitrile
PubChem CID2821238
Molecular FormulaC16H12ClNOS
Molecular Weight301.80 g/mol
Exact Mass301.03
IUPAC Name3-[3-[(2-chlorophenyl)sulfanylmethyl]phenyl]-3-oxopropanenitrile
SMILESN#CCC(=O)c1cccc(CSc2ccccc2Cl)c1
InChIInChI=1S/C16H12ClNOS/c17-14-6-1-2-7-16(14)20-11-12-4-3-5-13(10-12)15(19)8-9-18/h1-7,10H,8,11H2
InChIKeyCBIWCSPBAAKJPN-UHFFFAOYSA-N
XLogP4.73
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-chlorophenyl)sulfanylmethyl]phenyl]-3-oxopropanenitrile?
The IUPAC name of 3-[3-[(2-chlorophenyl)sulfanylmethyl]phenyl]-3-oxopropanenitrile (CID 2821238) is 3-[3-[(2-chlorophenyl)sulfanylmethyl]phenyl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[3-[(2-chlorophenyl)sulfanylmethyl]phenyl]-3-oxopropanenitrile?
The canonical SMILES for 3-[3-[(2-chlorophenyl)sulfanylmethyl]phenyl]-3-oxopropanenitrile is N#CCC(=O)c1cccc(CSc2ccccc2Cl)c1.
What is the InChIKey of 3-[3-[(2-chlorophenyl)sulfanylmethyl]phenyl]-3-oxopropanenitrile?
The InChIKey is CBIWCSPBAAKJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNOS/c17-14-6-1-2-7-16(14)20-11-12-4-3-5-13(10-12)15(19)8-9-18/h1-7,10H,8,11H2.
What are the key properties of 3-[3-[(2-chlorophenyl)sulfanylmethyl]phenyl]-3-oxopropanenitrile?
3-[3-[(2-chlorophenyl)sulfanylmethyl]phenyl]-3-oxopropanenitrile has a molecular weight of 301.80 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-chlorophenyl)sulfanylmethyl]phenyl]-3-oxopropanenitrile is sourced from PubChem (CID 2821238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).