2-methyl-6-(3-sulfanylprop-1-enyl)-1H-quinolin-4-one

C13H13NOS — CID 169455964

IUPAC2-methyl-6-(3-sulfanylprop-1-enyl)-1H-quinolin-4-one
SMILESCc1cc(=O)c2cc(C=CCS)ccc2[nH]1
InChIInChI=1S/C13H13NOS/c1-9-7-13(15)11-8-10(3-2-6-16)4-5-12(11)14-9/h2-5,7-8,16H,6H2,1H3,(H,14,15)
InChIKeyRCICEXSYNUVZLC-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.78
Rot. Bonds2

About 2-methyl-6-(3-sulfanylprop-1-enyl)-1H-quinolin-4-one

2-methyl-6-(3-sulfanylprop-1-enyl)-1H-quinolin-4-one (PubChem CID 169455964) has the molecular formula C13H13NOS and a molecular weight of 231.32 g/mol. Its IUPAC name is 2-methyl-6-(3-sulfanylprop-1-enyl)-1H-quinolin-4-one.

Molecular Properties

Compound Name2-methyl-6-(3-sulfanylprop-1-enyl)-1H-quinolin-4-one
PubChem CID169455964
Molecular FormulaC13H13NOS
Molecular Weight231.32 g/mol
Exact Mass231.07
IUPAC Name2-methyl-6-(3-sulfanylprop-1-enyl)-1H-quinolin-4-one
SMILESCc1cc(=O)c2cc(C=CCS)ccc2[nH]1
InChIInChI=1S/C13H13NOS/c1-9-7-13(15)11-8-10(3-2-6-16)4-5-12(11)14-9/h2-5,7-8,16H,6H2,1H3,(H,14,15)
InChIKeyRCICEXSYNUVZLC-UHFFFAOYSA-N
XLogP2.78
TPSA32.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(4-bromobut-1-enyl)-2-methyl-1H-quinolin-4-one
CID 170498238
4-(2-methyl-4-oxo-1H-quinolin-6-yl)but-3-enamide
CID 170798715
6-(3-sulfanylprop-1-enyl)-1H-quinolin-4-one
CID 169455919
3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)prop-2-ene-1-thiol
CID 169456122
4-iodoaniline;6-iodo-2-methyl-1H-quinolin-4-one
CID 68780891
6-[3-(methylamino)prop-1-enyl]-1H-quinolin-4-one
CID 169474322
6-[(3-chloro-2-hydroxypropyl)amino]-2-methyl-1H-quinolin-4-one
CID 168640525
6-(4-chlorobut-1-ynyl)-2-methyl-1H-quinolin-4-one
CID 170468512
6-(3-aminoprop-1-enyl)-1H-quinazoline-2,4-dione
CID 169464266
ethane;2-methyl-1H-quinolin-4-one;molecular hydrogen;propane
CID 145019261
6-(3-chloro-1,2-dihydroxypropyl)-2-methyl-1H-quinolin-4-one
CID 171862869
2-methyl-6-(1H-pyrazol-4-yl)-1H-quinolin-4-one
CID 50959381

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(3-sulfanylprop-1-enyl)-1H-quinolin-4-one?
The IUPAC name of 2-methyl-6-(3-sulfanylprop-1-enyl)-1H-quinolin-4-one (CID 169455964) is 2-methyl-6-(3-sulfanylprop-1-enyl)-1H-quinolin-4-one.
What is the SMILES notation for 2-methyl-6-(3-sulfanylprop-1-enyl)-1H-quinolin-4-one?
The canonical SMILES for 2-methyl-6-(3-sulfanylprop-1-enyl)-1H-quinolin-4-one is Cc1cc(=O)c2cc(C=CCS)ccc2[nH]1.
What is the InChIKey of 2-methyl-6-(3-sulfanylprop-1-enyl)-1H-quinolin-4-one?
The InChIKey is RCICEXSYNUVZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS/c1-9-7-13(15)11-8-10(3-2-6-16)4-5-12(11)14-9/h2-5,7-8,16H,6H2,1H3,(H,14,15).
What are the key properties of 2-methyl-6-(3-sulfanylprop-1-enyl)-1H-quinolin-4-one?
2-methyl-6-(3-sulfanylprop-1-enyl)-1H-quinolin-4-one has a molecular weight of 231.32 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(3-sulfanylprop-1-enyl)-1H-quinolin-4-one is sourced from PubChem (CID 169455964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).