6-(2-methylphenyl)-7-propyliminothiepan-3-one

C16H21NOS — CID 143057121

IUPAC6-(2-methylphenyl)-7-propyliminothiepan-3-one
SMILESCCC/N=C1\SCC(=O)CCC1c1ccccc1C
InChIInChI=1S/C16H21NOS/c1-3-10-17-16-15(9-8-13(18)11-19-16)14-7-5-4-6-12(14)2/h4-7,15H,3,8-11H2,1-2H3/b17-16-
InChIKeyUVOVXTZTYIZQSQ-MSUUIHNZSA-N
MW275.42 g/mol
LogP3.98
Rot. Bonds3

About 6-(2-methylphenyl)-7-propyliminothiepan-3-one

6-(2-methylphenyl)-7-propyliminothiepan-3-one (PubChem CID 143057121) has the molecular formula C16H21NOS and a molecular weight of 275.42 g/mol. Its IUPAC name is 6-(2-methylphenyl)-7-propyliminothiepan-3-one.

Molecular Properties

Compound Name6-(2-methylphenyl)-7-propyliminothiepan-3-one
PubChem CID143057121
Molecular FormulaC16H21NOS
Molecular Weight275.42 g/mol
Exact Mass275.13
IUPAC Name6-(2-methylphenyl)-7-propyliminothiepan-3-one
SMILESCCC/N=C1\SCC(=O)CCC1c1ccccc1C
InChIInChI=1S/C16H21NOS/c1-3-10-17-16-15(9-8-13(18)11-19-16)14-7-5-4-6-12(14)2/h4-7,15H,3,8-11H2,1-2H3/b17-16-
InChIKeyUVOVXTZTYIZQSQ-MSUUIHNZSA-N
XLogP3.98
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-(2-methylphenyl)-7-propyliminothiepan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-4-(2-methylphenyl)-3,4-dihydro-2H-naphthalen-1-one
CID 129258085
4-(2-methylphenyl)thiolan-3-one
CID 57014825
2-(2-methylphenyl)-1,3-thiazolidin-4-one
CID 23215000
2,5-bis(2-methylphenyl)-1-propylphospholane
CID 90109691
3-(2-methylphenyl)pyrrolidin-2-one
CID 71758474
2,2-dimethyl-3-(2-methylphenyl)cyclopentan-1-one
CID 102201716
(5R)-5-(2-methylphenyl)pyrrolidin-2-one
CID 124706826
4-propanoyl-3,4-dihydro-2H-naphthalen-1-one
CID 20592810
2-(2-methylphenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
CID 3402510
3-cyclopropyl-2-(2-methylphenyl)-5-propylimidazolidin-4-one
CID 83243070
1-ethyl-4-(2-methylphenyl)imidazolidin-2-one
CID 116981049
ethyl 5-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]furan-3-carboxylate
CID 177232075

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylphenyl)-7-propyliminothiepan-3-one?
The IUPAC name of 6-(2-methylphenyl)-7-propyliminothiepan-3-one (CID 143057121) is 6-(2-methylphenyl)-7-propyliminothiepan-3-one.
What is the SMILES notation for 6-(2-methylphenyl)-7-propyliminothiepan-3-one?
The canonical SMILES for 6-(2-methylphenyl)-7-propyliminothiepan-3-one is CCC/N=C1\SCC(=O)CCC1c1ccccc1C.
What is the InChIKey of 6-(2-methylphenyl)-7-propyliminothiepan-3-one?
The InChIKey is UVOVXTZTYIZQSQ-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H21NOS/c1-3-10-17-16-15(9-8-13(18)11-19-16)14-7-5-4-6-12(14)2/h4-7,15H,3,8-11H2,1-2H3/b17-16-.
What are the key properties of 6-(2-methylphenyl)-7-propyliminothiepan-3-one?
6-(2-methylphenyl)-7-propyliminothiepan-3-one has a molecular weight of 275.42 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylphenyl)-7-propyliminothiepan-3-one is sourced from PubChem (CID 143057121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).