1-(3-chlorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-one

C16H22ClNOS — CID 107456879

IUPAC1-(3-chlorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-one
SMILESCC(C(=O)c1cccc(Cl)c1)N1CCSC(C)(C)CC1
InChIInChI=1S/C16H22ClNOS/c1-12(15(19)13-5-4-6-14(17)11-13)18-8-7-16(2,3)20-10-9-18/h4-6,11-12H,7-10H2,1-3H3
InChIKeyXJVRJKSXTQAJAE-UHFFFAOYSA-N
MW311.88 g/mol
LogP4.13
Rot. Bonds3

About 1-(3-chlorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-one

1-(3-chlorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-one (PubChem CID 107456879) has the molecular formula C16H22ClNOS and a molecular weight of 311.88 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-one
PubChem CID107456879
Molecular FormulaC16H22ClNOS
Molecular Weight311.88 g/mol
Exact Mass311.11
IUPAC Name1-(3-chlorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-one
SMILESCC(C(=O)c1cccc(Cl)c1)N1CCSC(C)(C)CC1
InChIInChI=1S/C16H22ClNOS/c1-12(15(19)13-5-4-6-14(17)11-13)18-8-7-16(2,3)20-10-9-18/h4-6,11-12H,7-10H2,1-3H3
InChIKeyXJVRJKSXTQAJAE-UHFFFAOYSA-N
XLogP4.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.88
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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N-(4-aminophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propanamide
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1-(3,4-difluorophenyl)-2-(4,4-dimethylpiperidin-1-yl)propan-1-one
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1-(3-chlorophenyl)-2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one
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CID 3630449
(2R)-2-amino-1-(3-chlorophenyl)propan-1-one
CID 58665961
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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-one?
The IUPAC name of 1-(3-chlorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-one (CID 107456879) is 1-(3-chlorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-one.
What is the SMILES notation for 1-(3-chlorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-one?
The canonical SMILES for 1-(3-chlorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-one is CC(C(=O)c1cccc(Cl)c1)N1CCSC(C)(C)CC1.
What is the InChIKey of 1-(3-chlorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-one?
The InChIKey is XJVRJKSXTQAJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNOS/c1-12(15(19)13-5-4-6-14(17)11-13)18-8-7-16(2,3)20-10-9-18/h4-6,11-12H,7-10H2,1-3H3.
What are the key properties of 1-(3-chlorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-one?
1-(3-chlorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-one has a molecular weight of 311.88 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-one is sourced from PubChem (CID 107456879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).