1-(azepan-1-yl)-3-phenyl-2-sulfanylpropan-1-one

C15H21NOS — CID 107019625

IUPAC1-(azepan-1-yl)-3-phenyl-2-sulfanylpropan-1-one
SMILESO=C(C(S)Cc1ccccc1)N1CCCCCC1
InChIInChI=1S/C15H21NOS/c17-15(16-10-6-1-2-7-11-16)14(18)12-13-8-4-3-5-9-13/h3-5,8-9,14,18H,1-2,6-7,10-12H2
InChIKeyOECXZOXOMAVRSN-UHFFFAOYSA-N
MW263.41 g/mol
LogP2.93
Rot. Bonds3

About 1-(azepan-1-yl)-3-phenyl-2-sulfanylpropan-1-one

1-(azepan-1-yl)-3-phenyl-2-sulfanylpropan-1-one (PubChem CID 107019625) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-phenyl-2-sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-phenyl-2-sulfanylpropan-1-one
PubChem CID107019625
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name1-(azepan-1-yl)-3-phenyl-2-sulfanylpropan-1-one
SMILESO=C(C(S)Cc1ccccc1)N1CCCCCC1
InChIInChI=1S/C15H21NOS/c17-15(16-10-6-1-2-7-11-16)14(18)12-13-8-4-3-5-9-13/h3-5,8-9,14,18H,1-2,6-7,10-12H2
InChIKeyOECXZOXOMAVRSN-UHFFFAOYSA-N
XLogP2.93
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(azepan-1-yl)-3-phenyl-2-sulfanylpropan-1-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

3-phenyl-1-piperazin-1-yl-2-sulfanylpropan-1-one
CID 82511771
1-(8-azaspiro[4.5]decan-8-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107029334
1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107023213
1-(1-oxo-1,4-thiazinan-4-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107025926
4-(3-phenyl-2-sulfanylpropanoyl)-1,4-diazepan-2-one
CID 107031205
1-(3-hydroxy-3-methylpiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107036046
1-(4-methoxypiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107022640
3-phenyl-2-sulfanyl-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 107031432
(2S)-1-(azetidin-1-yl)-2-hydroxy-3-phenylpropan-1-one
CID 15172767
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107029275
2-[1-(3-phenyl-2-sulfanylpropanoyl)piperidin-4-yl]acetamide
CID 107026191
1-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-phenyl-2-sulfanylpropan-1-one
CID 107026032

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-phenyl-2-sulfanylpropan-1-one?
The IUPAC name of 1-(azepan-1-yl)-3-phenyl-2-sulfanylpropan-1-one (CID 107019625) is 1-(azepan-1-yl)-3-phenyl-2-sulfanylpropan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-3-phenyl-2-sulfanylpropan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-3-phenyl-2-sulfanylpropan-1-one is O=C(C(S)Cc1ccccc1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-phenyl-2-sulfanylpropan-1-one?
The InChIKey is OECXZOXOMAVRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c17-15(16-10-6-1-2-7-11-16)14(18)12-13-8-4-3-5-9-13/h3-5,8-9,14,18H,1-2,6-7,10-12H2.
What are the key properties of 1-(azepan-1-yl)-3-phenyl-2-sulfanylpropan-1-one?
1-(azepan-1-yl)-3-phenyl-2-sulfanylpropan-1-one has a molecular weight of 263.41 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-phenyl-2-sulfanylpropan-1-one is sourced from PubChem (CID 107019625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).