3-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethylsulfonyl]benzonitrile

C14H11ClN2O2S2 — CID 115563476

IUPAC3-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethylsulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)CCSc2ncccc2Cl)c1
InChIInChI=1S/C14H11ClN2O2S2/c15-13-5-2-6-17-14(13)20-7-8-21(18,19)12-4-1-3-11(9-12)10-16/h1-6,9H,7-8H2
InChIKeyBHWKVRBMHSKWEW-UHFFFAOYSA-N
MW338.84 g/mol
LogP3.17
Rot. Bonds5

About 3-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethylsulfonyl]benzonitrile

3-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethylsulfonyl]benzonitrile (PubChem CID 115563476) has the molecular formula C14H11ClN2O2S2 and a molecular weight of 338.84 g/mol. Its IUPAC name is 3-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethylsulfonyl]benzonitrile
PubChem CID115563476
Molecular FormulaC14H11ClN2O2S2
Molecular Weight338.84 g/mol
Exact Mass338.00
IUPAC Name3-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethylsulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)CCSc2ncccc2Cl)c1
InChIInChI=1S/C14H11ClN2O2S2/c15-13-5-2-6-17-14(13)20-7-8-21(18,19)12-4-1-3-11(9-12)10-16/h1-6,9H,7-8H2
InChIKeyBHWKVRBMHSKWEW-UHFFFAOYSA-N
XLogP3.17
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(3-chlorophenyl)sulfanylethylsulfonyl]benzonitrile
CID 115563484
3-[2-(1,3-thiazol-2-ylsulfanyl)ethylsulfonyl]benzonitrile
CID 115563482
3-[2-(2-bromophenyl)sulfanylethylsulfonyl]benzonitrile
CID 115563474
3-[2-(4-methylphenyl)sulfanylethylsulfonyl]benzonitrile
CID 115563392
3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylsulfonyl]benzonitrile
CID 115563475
3-[2-(3,5-dibromopyrazol-1-yl)ethylsulfonyl]benzonitrile
CID 114692792
3-[2-(3-chloro-2-oxopyrazin-1-yl)ethylsulfonyl]benzonitrile
CID 114561547
3-[2-[(6-bromo-3-pyridinyl)oxy]ethylsulfonyl]benzonitrile
CID 107396844
4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114484025
ethyl 2-[2-(3-cyanophenyl)sulfonylethylsulfanyl]acetate
CID 115563389
3-chloro-2-(2-chloroethylsulfanyl)pyridine
CID 43446290
3-[2-(2-pyrazol-1-ylethylamino)ethylsulfonyl]benzonitrile
CID 115563463

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethylsulfonyl]benzonitrile?
The IUPAC name of 3-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethylsulfonyl]benzonitrile (CID 115563476) is 3-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethylsulfonyl]benzonitrile.
What is the SMILES notation for 3-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethylsulfonyl]benzonitrile?
The canonical SMILES for 3-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethylsulfonyl]benzonitrile is N#Cc1cccc(S(=O)(=O)CCSc2ncccc2Cl)c1.
What is the InChIKey of 3-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethylsulfonyl]benzonitrile?
The InChIKey is BHWKVRBMHSKWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O2S2/c15-13-5-2-6-17-14(13)20-7-8-21(18,19)12-4-1-3-11(9-12)10-16/h1-6,9H,7-8H2.
What are the key properties of 3-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethylsulfonyl]benzonitrile?
3-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethylsulfonyl]benzonitrile has a molecular weight of 338.84 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethylsulfonyl]benzonitrile is sourced from PubChem (CID 115563476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).