2-(phenylsulfanylmethyl)-1H-quinolin-4-one

C16H13NOS — CID 22580139

IUPAC2-(phenylsulfanylmethyl)-1H-quinolin-4-one
SMILESO=c1cc(CSc2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C16H13NOS/c18-16-10-12(11-19-13-6-2-1-3-7-13)17-15-9-5-4-8-14(15)16/h1-10H,11H2,(H,17,18)
InChIKeyYYUQETGYTLQQEC-UHFFFAOYSA-N
MW267.35 g/mol
LogP3.82
Rot. Bonds3

About 2-(phenylsulfanylmethyl)-1H-quinolin-4-one

2-(phenylsulfanylmethyl)-1H-quinolin-4-one (PubChem CID 22580139) has the molecular formula C16H13NOS and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-(phenylsulfanylmethyl)-1H-quinolin-4-one.

Molecular Properties

Compound Name2-(phenylsulfanylmethyl)-1H-quinolin-4-one
PubChem CID22580139
Molecular FormulaC16H13NOS
Molecular Weight267.35 g/mol
Exact Mass267.07
IUPAC Name2-(phenylsulfanylmethyl)-1H-quinolin-4-one
SMILESO=c1cc(CSc2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C16H13NOS/c18-16-10-12(11-19-13-6-2-1-3-7-13)17-15-9-5-4-8-14(15)16/h1-10H,11H2,(H,17,18)
InChIKeyYYUQETGYTLQQEC-UHFFFAOYSA-N
XLogP3.82
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(phenylsulfanylmethyl)-1H-quinolin-4-one?
The IUPAC name of 2-(phenylsulfanylmethyl)-1H-quinolin-4-one (CID 22580139) is 2-(phenylsulfanylmethyl)-1H-quinolin-4-one.
What is the SMILES notation for 2-(phenylsulfanylmethyl)-1H-quinolin-4-one?
The canonical SMILES for 2-(phenylsulfanylmethyl)-1H-quinolin-4-one is O=c1cc(CSc2ccccc2)[nH]c2ccccc12.
What is the InChIKey of 2-(phenylsulfanylmethyl)-1H-quinolin-4-one?
The InChIKey is YYUQETGYTLQQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NOS/c18-16-10-12(11-19-13-6-2-1-3-7-13)17-15-9-5-4-8-14(15)16/h1-10H,11H2,(H,17,18).
What are the key properties of 2-(phenylsulfanylmethyl)-1H-quinolin-4-one?
2-(phenylsulfanylmethyl)-1H-quinolin-4-one has a molecular weight of 267.35 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylsulfanylmethyl)-1H-quinolin-4-one is sourced from PubChem (CID 22580139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).