4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-3-methylbenzonitrile

C14H11ClN2S — CID 114484025

IUPAC4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CSc1ncccc1Cl
InChIInChI=1S/C14H11ClN2S/c1-10-7-11(8-16)4-5-12(10)9-18-14-13(15)3-2-6-17-14/h2-7H,9H2,1H3
InChIKeyVQXGQOZWVYBCQF-UHFFFAOYSA-N
MW274.78 g/mol
LogP4.21
Rot. Bonds3

About 4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-3-methylbenzonitrile

4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-3-methylbenzonitrile (PubChem CID 114484025) has the molecular formula C14H11ClN2S and a molecular weight of 274.78 g/mol. Its IUPAC name is 4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-3-methylbenzonitrile
PubChem CID114484025
Molecular FormulaC14H11ClN2S
Molecular Weight274.78 g/mol
Exact Mass274.03
IUPAC Name4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CSc1ncccc1Cl
InChIInChI=1S/C14H11ClN2S/c1-10-7-11(8-16)4-5-12(10)9-18-14-13(15)3-2-6-17-14/h2-7H,9H2,1H3
InChIKeyVQXGQOZWVYBCQF-UHFFFAOYSA-N
XLogP4.21
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.78
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-2-[(2-methylphenyl)methylsulfanyl]pyridine
CID 47129961
3-chloro-2-[(2-chlorophenyl)methylsulfanyl]pyridine
CID 47152859
3-methyl-4-(naphthalen-2-ylsulfanylmethyl)benzonitrile
CID 114483987
4-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114483936
4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114483954
3-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile
CID 114483968
4-(ethylsulfanylmethyl)-3-methylbenzonitrile
CID 114483972
3-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethylsulfonyl]benzonitrile
CID 115563476
4-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-methylbenzonitrile
CID 114483966
4-[(2-amino-3-pyridinyl)oxymethyl]-3-methylbenzonitrile
CID 114478972
4-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylbenzonitrile
CID 114483891
4-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114483915

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-3-methylbenzonitrile (CID 114484025) is 4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1CSc1ncccc1Cl.
What is the InChIKey of 4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-3-methylbenzonitrile?
The InChIKey is VQXGQOZWVYBCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2S/c1-10-7-11(8-16)4-5-12(10)9-18-14-13(15)3-2-6-17-14/h2-7H,9H2,1H3.
What are the key properties of 4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-3-methylbenzonitrile?
4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-3-methylbenzonitrile has a molecular weight of 274.78 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-3-methylbenzonitrile is sourced from PubChem (CID 114484025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).