2-chloro-1-(7-phenyl-1,4-thiazepan-4-yl)ethanone

C13H16ClNOS — CID 90629357

IUPAC2-chloro-1-(7-phenyl-1,4-thiazepan-4-yl)ethanone
SMILESO=C(CCl)N1CCSC(c2ccccc2)CC1
InChIInChI=1S/C13H16ClNOS/c14-10-13(16)15-7-6-12(17-9-8-15)11-4-2-1-3-5-11/h1-5,12H,6-10H2
InChIKeyWPYJIZHCQPIKNA-UHFFFAOYSA-N
MW269.80 g/mol
LogP2.93
Rot. Bonds2

About 2-chloro-1-(7-phenyl-1,4-thiazepan-4-yl)ethanone

2-chloro-1-(7-phenyl-1,4-thiazepan-4-yl)ethanone (PubChem CID 90629357) has the molecular formula C13H16ClNOS and a molecular weight of 269.80 g/mol. Its IUPAC name is 2-chloro-1-(7-phenyl-1,4-thiazepan-4-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(7-phenyl-1,4-thiazepan-4-yl)ethanone
PubChem CID90629357
Molecular FormulaC13H16ClNOS
Molecular Weight269.80 g/mol
Exact Mass269.06
IUPAC Name2-chloro-1-(7-phenyl-1,4-thiazepan-4-yl)ethanone
SMILESO=C(CCl)N1CCSC(c2ccccc2)CC1
InChIInChI=1S/C13H16ClNOS/c14-10-13(16)15-7-6-12(17-9-8-15)11-4-2-1-3-5-11/h1-5,12H,6-10H2
InChIKeyWPYJIZHCQPIKNA-UHFFFAOYSA-N
XLogP2.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.80
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631129
1-phenyl-4-[(7S)-7-phenyl-1,4-thiazepan-4-yl]butane-1,4-dione
CID 124670829
1-(7-phenyl-1,4-thiazepan-4-yl)pent-4-en-1-one
CID 73169000
1-(7-phenyl-1,4-thiazepan-4-yl)-2-pyrazol-1-ylethanone
CID 90629468
(E)-3-phenyl-1-(7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one
CID 90629393
3-[2-oxo-2-[(7R)-7-phenyl-1,4-thiazepan-4-yl]ethyl]-1,3-oxazolidin-2-one
CID 99884162
2-(2-nitrophenyl)-1-(7-phenyl-1,4-thiazepan-4-yl)ethanone
CID 90629497
2-(2,4-dichlorophenoxy)-1-[(7R)-7-phenyl-1,4-thiazepan-4-yl]ethanone
CID 99903808
N-[(4-fluorophenyl)methyl]-7-phenyl-1,4-thiazepane-4-carboxamide
CID 72720381
(5-bromo-2-chlorophenyl)-(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 121163479
1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 99878400
(4-bromothiophen-2-yl)-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone
CID 99884159

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(7-phenyl-1,4-thiazepan-4-yl)ethanone?
The IUPAC name of 2-chloro-1-(7-phenyl-1,4-thiazepan-4-yl)ethanone (CID 90629357) is 2-chloro-1-(7-phenyl-1,4-thiazepan-4-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(7-phenyl-1,4-thiazepan-4-yl)ethanone?
The canonical SMILES for 2-chloro-1-(7-phenyl-1,4-thiazepan-4-yl)ethanone is O=C(CCl)N1CCSC(c2ccccc2)CC1.
What is the InChIKey of 2-chloro-1-(7-phenyl-1,4-thiazepan-4-yl)ethanone?
The InChIKey is WPYJIZHCQPIKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNOS/c14-10-13(16)15-7-6-12(17-9-8-15)11-4-2-1-3-5-11/h1-5,12H,6-10H2.
What are the key properties of 2-chloro-1-(7-phenyl-1,4-thiazepan-4-yl)ethanone?
2-chloro-1-(7-phenyl-1,4-thiazepan-4-yl)ethanone has a molecular weight of 269.80 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(7-phenyl-1,4-thiazepan-4-yl)ethanone is sourced from PubChem (CID 90629357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).