1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-3-methylbut-2-en-1-one

C16H20ClNOS — CID 99878588

IUPAC1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)N1CCS[C@H](c2ccccc2Cl)CC1
InChIInChI=1S/C16H20ClNOS/c1-12(2)11-16(19)18-8-7-15(20-10-9-18)13-5-3-4-6-14(13)17/h3-6,11,15H,7-10H2,1-2H3/t15-/m0/s1
InChIKeyMDXNPHBMPYVLHG-HNNXBMFYSA-N
MW309.86 g/mol
LogP4.31
Rot. Bonds2

About 1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-3-methylbut-2-en-1-one

1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-3-methylbut-2-en-1-one (PubChem CID 99878588) has the molecular formula C16H20ClNOS and a molecular weight of 309.86 g/mol. Its IUPAC name is 1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-3-methylbut-2-en-1-one
PubChem CID99878588
Molecular FormulaC16H20ClNOS
Molecular Weight309.86 g/mol
Exact Mass309.10
IUPAC Name1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)N1CCS[C@H](c2ccccc2Cl)CC1
InChIInChI=1S/C16H20ClNOS/c1-12(2)11-16(19)18-8-7-15(20-10-9-18)13-5-3-4-6-14(13)17/h3-6,11,15H,7-10H2,1-2H3/t15-/m0/s1
InChIKeyMDXNPHBMPYVLHG-HNNXBMFYSA-N
XLogP4.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.86
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-3-methylbut-2-en-1-one?
The IUPAC name of 1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-3-methylbut-2-en-1-one (CID 99878588) is 1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-3-methylbut-2-en-1-one?
The canonical SMILES for 1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-3-methylbut-2-en-1-one is CC(C)=CC(=O)N1CCS[C@H](c2ccccc2Cl)CC1.
What is the InChIKey of 1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-3-methylbut-2-en-1-one?
The InChIKey is MDXNPHBMPYVLHG-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H20ClNOS/c1-12(2)11-16(19)18-8-7-15(20-10-9-18)13-5-3-4-6-14(13)17/h3-6,11,15H,7-10H2,1-2H3/t15-/m0/s1.
What are the key properties of 1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-3-methylbut-2-en-1-one?
1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-3-methylbut-2-en-1-one has a molecular weight of 309.86 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-3-methylbut-2-en-1-one is sourced from PubChem (CID 99878588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).