1-[6-[(2-hydroxyphenyl)sulfanylmethyl]-2-pyridinyl]ethanone;4-methylheptane

C22H31NO2S — CID 143311232

IUPAC1-[6-[(2-hydroxyphenyl)sulfanylmethyl]-2-pyridinyl]ethanone;4-methylheptane
SMILESCC(=O)c1cccc(CSc2ccccc2O)n1.CCCC(C)CCC
InChIInChI=1S/C14H13NO2S.C8H18/c1-10(16)12-6-4-5-11(15-12)9-18-14-8-3-2-7-13(14)17;1-4-6-8(3)7-5-2/h2-8,17H,9H2,1H3;8H,4-7H2,1-3H3
InChIKeyQOXIBWJHLWCLKP-UHFFFAOYSA-N
MW373.56 g/mol
LogP6.50
Rot. Bonds8

About 1-[6-[(2-hydroxyphenyl)sulfanylmethyl]-2-pyridinyl]ethanone;4-methylheptane

1-[6-[(2-hydroxyphenyl)sulfanylmethyl]-2-pyridinyl]ethanone;4-methylheptane (PubChem CID 143311232) has the molecular formula C22H31NO2S and a molecular weight of 373.56 g/mol. Its IUPAC name is 1-[6-[(2-hydroxyphenyl)sulfanylmethyl]-2-pyridinyl]ethanone;4-methylheptane.

Molecular Properties

Compound Name1-[6-[(2-hydroxyphenyl)sulfanylmethyl]-2-pyridinyl]ethanone;4-methylheptane
PubChem CID143311232
Molecular FormulaC22H31NO2S
Molecular Weight373.56 g/mol
Exact Mass373.21
IUPAC Name1-[6-[(2-hydroxyphenyl)sulfanylmethyl]-2-pyridinyl]ethanone;4-methylheptane
SMILESCC(=O)c1cccc(CSc2ccccc2O)n1.CCCC(C)CCC
InChIInChI=1S/C14H13NO2S.C8H18/c1-10(16)12-6-4-5-11(15-12)9-18-14-8-3-2-7-13(14)17;1-4-6-8(3)7-5-2/h2-8,17H,9H2,1H3;8H,4-7H2,1-3H3
InChIKeyQOXIBWJHLWCLKP-UHFFFAOYSA-N
XLogP6.50
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.56
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(2-hydroxyphenyl)sulfanylmethyl]-2-pyridinyl]ethanone;4-methylheptane?
The IUPAC name of 1-[6-[(2-hydroxyphenyl)sulfanylmethyl]-2-pyridinyl]ethanone;4-methylheptane (CID 143311232) is 1-[6-[(2-hydroxyphenyl)sulfanylmethyl]-2-pyridinyl]ethanone;4-methylheptane.
What is the SMILES notation for 1-[6-[(2-hydroxyphenyl)sulfanylmethyl]-2-pyridinyl]ethanone;4-methylheptane?
The canonical SMILES for 1-[6-[(2-hydroxyphenyl)sulfanylmethyl]-2-pyridinyl]ethanone;4-methylheptane is CC(=O)c1cccc(CSc2ccccc2O)n1.CCCC(C)CCC.
What is the InChIKey of 1-[6-[(2-hydroxyphenyl)sulfanylmethyl]-2-pyridinyl]ethanone;4-methylheptane?
The InChIKey is QOXIBWJHLWCLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S.C8H18/c1-10(16)12-6-4-5-11(15-12)9-18-14-8-3-2-7-13(14)17;1-4-6-8(3)7-5-2/h2-8,17H,9H2,1H3;8H,4-7H2,1-3H3.
What are the key properties of 1-[6-[(2-hydroxyphenyl)sulfanylmethyl]-2-pyridinyl]ethanone;4-methylheptane?
1-[6-[(2-hydroxyphenyl)sulfanylmethyl]-2-pyridinyl]ethanone;4-methylheptane has a molecular weight of 373.56 g/mol, XLogP of 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(2-hydroxyphenyl)sulfanylmethyl]-2-pyridinyl]ethanone;4-methylheptane is sourced from PubChem (CID 143311232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).