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

C9H16ClNOS — CID 107453818

IUPAC2-chloro-1-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
SMILESCC1(C)CCN(C(=O)CCl)CCS1
InChIInChI=1S/C9H16ClNOS/c1-9(2)3-4-11(5-6-13-9)8(12)7-10/h3-7H2,1-2H3
InChIKeyTUVPMVGTIKRGMH-UHFFFAOYSA-N
MW221.75 g/mol
LogP1.97
Rot. Bonds1

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

2-chloro-1-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone (PubChem CID 107453818) has the molecular formula C9H16ClNOS and a molecular weight of 221.75 g/mol. Its IUPAC name is 2-chloro-1-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
PubChem CID107453818
Molecular FormulaC9H16ClNOS
Molecular Weight221.75 g/mol
Exact Mass221.06
IUPAC Name2-chloro-1-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
SMILESCC1(C)CCN(C(=O)CCl)CCS1
InChIInChI=1S/C9H16ClNOS/c1-9(2)3-4-11(5-6-13-9)8(12)7-10/h3-7H2,1-2H3
InChIKeyTUVPMVGTIKRGMH-UHFFFAOYSA-N
XLogP1.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.75
LogP ≤ 51.97
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

1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentane-1,4-dione
CID 107454936
2-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-oxoethyl]sulfanylacetic acid
CID 107453679
1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpropan-1-one
CID 107300674
1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2,2-trifluoroethanone
CID 107300809
2-[carboxymethyl-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]acetic acid
CID 107457557
1-(8-azaspiro[4.6]undecan-8-yl)-2-chloroethanone
CID 167588263
1-[4,7-bis(2-chloroacetyl)-1,4,7-triazonan-1-yl]-2-chloroethanone
CID 67742151
(2S)-2-amino-1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentan-1-one
CID 107571032
3-amino-1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-1-one
CID 107454599
1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanone
CID 107454712
(7,7-dimethyl-1,4-thiazepan-4-yl)-(4-ethylpiperidin-4-yl)methanone
CID 107454654
2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-ethylamino]acetic acid
CID 107457328

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone?
The IUPAC name of 2-chloro-1-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone (CID 107453818) is 2-chloro-1-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone?
The canonical SMILES for 2-chloro-1-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone is CC1(C)CCN(C(=O)CCl)CCS1.
What is the InChIKey of 2-chloro-1-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone?
The InChIKey is TUVPMVGTIKRGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNOS/c1-9(2)3-4-11(5-6-13-9)8(12)7-10/h3-7H2,1-2H3.
What are the key properties of 2-chloro-1-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone?
2-chloro-1-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone has a molecular weight of 221.75 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone is sourced from PubChem (CID 107453818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).