2-chloro-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone

C14H18ClNOS — CID 90631129

IUPAC2-chloro-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
SMILESCc1ccccc1C1CCN(C(=O)CCl)CCS1
InChIInChI=1S/C14H18ClNOS/c1-11-4-2-3-5-12(11)13-6-7-16(8-9-18-13)14(17)10-15/h2-5,13H,6-10H2,1H3
InChIKeyMGICHNBBXNEDRS-UHFFFAOYSA-N
MW283.82 g/mol
LogP3.24
Rot. Bonds2

About 2-chloro-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone

2-chloro-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone (PubChem CID 90631129) has the molecular formula C14H18ClNOS and a molecular weight of 283.82 g/mol. Its IUPAC name is 2-chloro-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
PubChem CID90631129
Molecular FormulaC14H18ClNOS
Molecular Weight283.82 g/mol
Exact Mass283.08
IUPAC Name2-chloro-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
SMILESCc1ccccc1C1CCN(C(=O)CCl)CCS1
InChIInChI=1S/C14H18ClNOS/c1-11-4-2-3-5-12(11)13-6-7-16(8-9-18-13)14(17)10-15/h2-5,13H,6-10H2,1H3
InChIKeyMGICHNBBXNEDRS-UHFFFAOYSA-N
XLogP3.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.82
LogP ≤ 53.24
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-phenyl-1,4-thiazepan-4-yl)ethanone
CID 90629357
1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-4-phenylbutane-1,4-dione
CID 90631072
3-methyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]pentan-1-one
CID 90631318
3-cyclohexyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]propan-1-one
CID 121163705
2-(4-fluorophenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631191
1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-3-phenylsulfanylpropan-1-one
CID 90631256
(E)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]but-2-en-1-one
CID 90631124
2-(2-methoxyphenoxy)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631177
1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 90631293
2-hydroxy-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-phenylethanone
CID 90631305
(4-methylphenyl)-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]methanone
CID 90631136
1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 90631257

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone?
The IUPAC name of 2-chloro-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone (CID 90631129) is 2-chloro-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone?
The canonical SMILES for 2-chloro-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone is Cc1ccccc1C1CCN(C(=O)CCl)CCS1.
What is the InChIKey of 2-chloro-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone?
The InChIKey is MGICHNBBXNEDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNOS/c1-11-4-2-3-5-12(11)13-6-7-16(8-9-18-13)14(17)10-15/h2-5,13H,6-10H2,1H3.
What are the key properties of 2-chloro-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone?
2-chloro-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone has a molecular weight of 283.82 g/mol, XLogP of 3.24, 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-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone is sourced from PubChem (CID 90631129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).