cyclohexane;methanethiol;7-methoxy-1H-quinolin-4-one

C17H25NO2S — CID 157041036

IUPACcyclohexane;methanethiol;7-methoxy-1H-quinolin-4-one
SMILESC1CCCCC1.COc1ccc2c(=O)cc[nH]c2c1.CS
InChIInChI=1S/C10H9NO2.C6H12.CH4S/c1-13-7-2-3-8-9(6-7)11-5-4-10(8)12;1-2-4-6-5-3-1;1-2/h2-6H,1H3,(H,11,12);1-6H2;2H,1H3
InChIKeyFWFRVIBFGMAUAE-UHFFFAOYSA-N
MW307.46 g/mol
LogP4.42
Rot. Bonds1

About cyclohexane;methanethiol;7-methoxy-1H-quinolin-4-one

cyclohexane;methanethiol;7-methoxy-1H-quinolin-4-one (PubChem CID 157041036) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is cyclohexane;methanethiol;7-methoxy-1H-quinolin-4-one.

Molecular Properties

Compound Namecyclohexane;methanethiol;7-methoxy-1H-quinolin-4-one
PubChem CID157041036
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Namecyclohexane;methanethiol;7-methoxy-1H-quinolin-4-one
SMILESC1CCCCC1.COc1ccc2c(=O)cc[nH]c2c1.CS
InChIInChI=1S/C10H9NO2.C6H12.CH4S/c1-13-7-2-3-8-9(6-7)11-5-4-10(8)12;1-2-4-6-5-3-1;1-2/h2-6H,1H3,(H,11,12);1-6H2;2H,1H3
InChIKeyFWFRVIBFGMAUAE-UHFFFAOYSA-N
XLogP4.42
TPSA42.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-1H-quinolin-4-one isocyanate
CID 19004901
1,9-dihydropyrido[3,2-g]quinoline-4,6-dione
CID 58898447
7-cyclopropyl-1H-quinolin-4-one
CID 169178184
methane;6-methoxy-2H-isoquinolin-1-one
CID 143675508
(6-methoxy-1H-indol-3-yl)-piperidin-1-ylmethanone
CID 113206512
3-methoxy-6,7,8,9,10,11-hexahydro-5H-cycloocta[b]quinolin-12-one
CID 53362916
7-methoxy-1,2,3,5-tetrahydrocyclopenta[c]quinolin-4-one
CID 22462438
2-acetyl-7-methoxy-1H-quinolin-4-one
CID 59108287
7-methoxy-1H-3,1-benzoxazine-2,4-dione
CID 14381997
1H-indol-6-ol;6-methoxy-1H-indole
CID 158260625
7-methoxy-1H-quinazoline-2,4-dione
CID 19604241
7-[(cyclohexylamino)methyl]-1H-quinolin-4-one
CID 126834177

Frequently Asked Questions

What is the IUPAC name of cyclohexane;methanethiol;7-methoxy-1H-quinolin-4-one?
The IUPAC name of cyclohexane;methanethiol;7-methoxy-1H-quinolin-4-one (CID 157041036) is cyclohexane;methanethiol;7-methoxy-1H-quinolin-4-one.
What is the SMILES notation for cyclohexane;methanethiol;7-methoxy-1H-quinolin-4-one?
The canonical SMILES for cyclohexane;methanethiol;7-methoxy-1H-quinolin-4-one is C1CCCCC1.COc1ccc2c(=O)cc[nH]c2c1.CS.
What is the InChIKey of cyclohexane;methanethiol;7-methoxy-1H-quinolin-4-one?
The InChIKey is FWFRVIBFGMAUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2.C6H12.CH4S/c1-13-7-2-3-8-9(6-7)11-5-4-10(8)12;1-2-4-6-5-3-1;1-2/h2-6H,1H3,(H,11,12);1-6H2;2H,1H3.
What are the key properties of cyclohexane;methanethiol;7-methoxy-1H-quinolin-4-one?
cyclohexane;methanethiol;7-methoxy-1H-quinolin-4-one has a molecular weight of 307.46 g/mol, XLogP of 4.42, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;methanethiol;7-methoxy-1H-quinolin-4-one is sourced from PubChem (CID 157041036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).