[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-cyclopropylmethanone

C15H18ClNOS — CID 99903902

IUPAC[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCS[C@H](c2ccccc2Cl)CC1
InChIInChI=1S/C15H18ClNOS/c16-13-4-2-1-3-12(13)14-7-8-17(9-10-19-14)15(18)11-5-6-11/h1-4,11,14H,5-10H2/t14-/m0/s1
InChIKeyZGTWOAAGPWLTTQ-AWEZNQCLSA-N
MW295.83 g/mol
LogP3.76
Rot. Bonds2

About [(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-cyclopropylmethanone

[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-cyclopropylmethanone (PubChem CID 99903902) has the molecular formula C15H18ClNOS and a molecular weight of 295.83 g/mol. Its IUPAC name is [(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-cyclopropylmethanone
PubChem CID99903902
Molecular FormulaC15H18ClNOS
Molecular Weight295.83 g/mol
Exact Mass295.08
IUPAC Name[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCS[C@H](c2ccccc2Cl)CC1
InChIInChI=1S/C15H18ClNOS/c16-13-4-2-1-3-12(13)14-7-8-17(9-10-19-14)15(18)11-5-6-11/h1-4,11,14H,5-10H2/t14-/m0/s1
InChIKeyZGTWOAAGPWLTTQ-AWEZNQCLSA-N
XLogP3.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.83
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-cyclopropylmethanone?
The IUPAC name of [(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-cyclopropylmethanone (CID 99903902) is [(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-cyclopropylmethanone.
What is the SMILES notation for [(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-cyclopropylmethanone?
The canonical SMILES for [(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-cyclopropylmethanone is O=C(C1CC1)N1CCS[C@H](c2ccccc2Cl)CC1.
What is the InChIKey of [(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-cyclopropylmethanone?
The InChIKey is ZGTWOAAGPWLTTQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H18ClNOS/c16-13-4-2-1-3-12(13)14-7-8-17(9-10-19-14)15(18)11-5-6-11/h1-4,11,14H,5-10H2/t14-/m0/s1.
What are the key properties of [(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-cyclopropylmethanone?
[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-cyclopropylmethanone has a molecular weight of 295.83 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-cyclopropylmethanone is sourced from PubChem (CID 99903902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).