1-phenyl-2-(1,4-thiazepan-4-yl)butan-1-one

C15H21NOS — CID 62030314

IUPAC1-phenyl-2-(1,4-thiazepan-4-yl)butan-1-one
SMILESCCC(C(=O)c1ccccc1)N1CCCSCC1
InChIInChI=1S/C15H21NOS/c1-2-14(16-9-6-11-18-12-10-16)15(17)13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3
InChIKeyMLWLRYCOXRTYIN-UHFFFAOYSA-N
MW263.41 g/mol
LogP3.09
Rot. Bonds4

About 1-phenyl-2-(1,4-thiazepan-4-yl)butan-1-one

1-phenyl-2-(1,4-thiazepan-4-yl)butan-1-one (PubChem CID 62030314) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is 1-phenyl-2-(1,4-thiazepan-4-yl)butan-1-one.

Molecular Properties

Compound Name1-phenyl-2-(1,4-thiazepan-4-yl)butan-1-one
PubChem CID62030314
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name1-phenyl-2-(1,4-thiazepan-4-yl)butan-1-one
SMILESCCC(C(=O)c1ccccc1)N1CCCSCC1
InChIInChI=1S/C15H21NOS/c1-2-14(16-9-6-11-18-12-10-16)15(17)13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3
InChIKeyMLWLRYCOXRTYIN-UHFFFAOYSA-N
XLogP3.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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1-phenyl-2-(4-propylpiperidin-1-yl)butan-1-one
CID 63567919
(2R,7R)-1,8-diphenyl-2,7-di(piperidin-1-yl)octane-1,8-dione
CID 31275145
1-phenyl-2-(3,4,5-trimethylpiperazin-1-yl)butan-1-one
CID 114538592
2-(3,4-dimethylpiperazin-1-yl)-1-phenylbutan-1-one
CID 55215618
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-phenylbutan-1-one
CID 79943730
N,3-dimethyl-1-(1-oxo-1-phenylbutan-2-yl)pyrrolidine-3-carboxamide
CID 106319174
2-[3-(aminomethyl)pyrrolidin-1-yl]-1-phenylbutan-1-one
CID 62062745
2-(4-ethyl-3-methylpiperazin-1-yl)-1-phenylbutan-1-one
CID 63611147
2-[3-(methoxymethyl)pyrrolidin-1-yl]-1-phenylbutan-1-one
CID 64598997
1-(1-oxo-1-phenylbutan-2-yl)piperidine-2-carboxamide
CID 62037047

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(1,4-thiazepan-4-yl)butan-1-one?
The IUPAC name of 1-phenyl-2-(1,4-thiazepan-4-yl)butan-1-one (CID 62030314) is 1-phenyl-2-(1,4-thiazepan-4-yl)butan-1-one.
What is the SMILES notation for 1-phenyl-2-(1,4-thiazepan-4-yl)butan-1-one?
The canonical SMILES for 1-phenyl-2-(1,4-thiazepan-4-yl)butan-1-one is CCC(C(=O)c1ccccc1)N1CCCSCC1.
What is the InChIKey of 1-phenyl-2-(1,4-thiazepan-4-yl)butan-1-one?
The InChIKey is MLWLRYCOXRTYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c1-2-14(16-9-6-11-18-12-10-16)15(17)13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3.
What are the key properties of 1-phenyl-2-(1,4-thiazepan-4-yl)butan-1-one?
1-phenyl-2-(1,4-thiazepan-4-yl)butan-1-one has a molecular weight of 263.41 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(1,4-thiazepan-4-yl)butan-1-one is sourced from PubChem (CID 62030314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).