(2-chlorophenyl)-(1,1-dioxo-1,5,2-dithiazepan-2-yl)methanone

C11H12ClNO3S2 — CID 51359648

IUPAC(2-chlorophenyl)-(1,1-dioxo-1,5,2-dithiazepan-2-yl)methanone
SMILESO=C(c1ccccc1Cl)N1CCSCCS1(=O)=O
InChIInChI=1S/C11H12ClNO3S2/c12-10-4-2-1-3-9(10)11(14)13-5-6-17-7-8-18(13,15)16/h1-4H,5-8H2
InChIKeySNBSAOWRHKTUDG-UHFFFAOYSA-N
MW305.81 g/mol
LogP1.86
Rot. Bonds1

About (2-chlorophenyl)-(1,1-dioxo-1,5,2-dithiazepan-2-yl)methanone

(2-chlorophenyl)-(1,1-dioxo-1,5,2-dithiazepan-2-yl)methanone (PubChem CID 51359648) has the molecular formula C11H12ClNO3S2 and a molecular weight of 305.81 g/mol. Its IUPAC name is (2-chlorophenyl)-(1,1-dioxo-1,5,2-dithiazepan-2-yl)methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-(1,1-dioxo-1,5,2-dithiazepan-2-yl)methanone
PubChem CID51359648
Molecular FormulaC11H12ClNO3S2
Molecular Weight305.81 g/mol
Exact Mass304.99
IUPAC Name(2-chlorophenyl)-(1,1-dioxo-1,5,2-dithiazepan-2-yl)methanone
SMILESO=C(c1ccccc1Cl)N1CCSCCS1(=O)=O
InChIInChI=1S/C11H12ClNO3S2/c12-10-4-2-1-3-9(10)11(14)13-5-6-17-7-8-18(13,15)16/h1-4H,5-8H2
InChIKeySNBSAOWRHKTUDG-UHFFFAOYSA-N
XLogP1.86
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 2804981
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CID 5233401
2,5-Dichloro-N-ethyl-N-(tetrahydro-1,1-dioxido-3-thienyl)benzamide
CID 18573599
2-chloro-N-(1,1-dioxothiolan-3-yl)benzamide
CID 4416889
N-(2-(N-(2-chlorobenzyl)sulfamoyl)ethyl)benzamide
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(7-(2-Chlorophenyl)-1,4-thiazepan-4-yl)(2-((difluoromethyl)sulfonyl)phenyl)methanone
CID 76151776
(2-Chloro-6-fluorophenyl)(3-(cyclohexylsulfonyl)azetidin-1-yl)methanone
CID 71809300
(3-Chloro-4-methylphenyl)-(1,1-dioxo-1,2-thiazolidin-2-yl)methanone
CID 72023620
(3-Chlorophenyl)-(1,1-dioxo-3,4-dihydrothiazin-2-yl)methanone
CID 137637107
(2-Chlorophenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone
CID 719628
Azepan-1-yl(2-chlorophenyl)methanone
CID 245802
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CID 16435879

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-(1,1-dioxo-1,5,2-dithiazepan-2-yl)methanone?
The IUPAC name of (2-chlorophenyl)-(1,1-dioxo-1,5,2-dithiazepan-2-yl)methanone (CID 51359648) is (2-chlorophenyl)-(1,1-dioxo-1,5,2-dithiazepan-2-yl)methanone.
What is the SMILES notation for (2-chlorophenyl)-(1,1-dioxo-1,5,2-dithiazepan-2-yl)methanone?
The canonical SMILES for (2-chlorophenyl)-(1,1-dioxo-1,5,2-dithiazepan-2-yl)methanone is O=C(c1ccccc1Cl)N1CCSCCS1(=O)=O.
What is the InChIKey of (2-chlorophenyl)-(1,1-dioxo-1,5,2-dithiazepan-2-yl)methanone?
The InChIKey is SNBSAOWRHKTUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3S2/c12-10-4-2-1-3-9(10)11(14)13-5-6-17-7-8-18(13,15)16/h1-4H,5-8H2.
What are the key properties of (2-chlorophenyl)-(1,1-dioxo-1,5,2-dithiazepan-2-yl)methanone?
(2-chlorophenyl)-(1,1-dioxo-1,5,2-dithiazepan-2-yl)methanone has a molecular weight of 305.81 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-(1,1-dioxo-1,5,2-dithiazepan-2-yl)methanone is sourced from PubChem (CID 51359648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).