1-propan-2-yl-3-(sulfanylmethyl)quinolin-2-one

C13H15NOS — CID 116985641

IUPAC1-propan-2-yl-3-(sulfanylmethyl)quinolin-2-one
SMILESCC(C)n1c(=O)c(CS)cc2ccccc21
InChIInChI=1S/C13H15NOS/c1-9(2)14-12-6-4-3-5-10(12)7-11(8-16)13(14)15/h3-7,9,16H,8H2,1-2H3
InChIKeyHQSUPKLVFHTKQX-UHFFFAOYSA-N
MW233.34 g/mol
LogP3.01
Rot. Bonds2

About 1-propan-2-yl-3-(sulfanylmethyl)quinolin-2-one

1-propan-2-yl-3-(sulfanylmethyl)quinolin-2-one (PubChem CID 116985641) has the molecular formula C13H15NOS and a molecular weight of 233.34 g/mol. Its IUPAC name is 1-propan-2-yl-3-(sulfanylmethyl)quinolin-2-one.

Molecular Properties

Compound Name1-propan-2-yl-3-(sulfanylmethyl)quinolin-2-one
PubChem CID116985641
Molecular FormulaC13H15NOS
Molecular Weight233.34 g/mol
Exact Mass233.09
IUPAC Name1-propan-2-yl-3-(sulfanylmethyl)quinolin-2-one
SMILESCC(C)n1c(=O)c(CS)cc2ccccc21
InChIInChI=1S/C13H15NOS/c1-9(2)14-12-6-4-3-5-10(12)7-11(8-16)13(14)15/h3-7,9,16H,8H2,1-2H3
InChIKeyHQSUPKLVFHTKQX-UHFFFAOYSA-N
XLogP3.01
TPSA22.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-(sulfanylmethyl)quinolin-2-one?
The IUPAC name of 1-propan-2-yl-3-(sulfanylmethyl)quinolin-2-one (CID 116985641) is 1-propan-2-yl-3-(sulfanylmethyl)quinolin-2-one.
What is the SMILES notation for 1-propan-2-yl-3-(sulfanylmethyl)quinolin-2-one?
The canonical SMILES for 1-propan-2-yl-3-(sulfanylmethyl)quinolin-2-one is CC(C)n1c(=O)c(CS)cc2ccccc21.
What is the InChIKey of 1-propan-2-yl-3-(sulfanylmethyl)quinolin-2-one?
The InChIKey is HQSUPKLVFHTKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS/c1-9(2)14-12-6-4-3-5-10(12)7-11(8-16)13(14)15/h3-7,9,16H,8H2,1-2H3.
What are the key properties of 1-propan-2-yl-3-(sulfanylmethyl)quinolin-2-one?
1-propan-2-yl-3-(sulfanylmethyl)quinolin-2-one has a molecular weight of 233.34 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-(sulfanylmethyl)quinolin-2-one is sourced from PubChem (CID 116985641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).