(2,3-difluorophenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone

C12H13F2NO3S — CID 113234293

IUPAC(2,3-difluorophenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone
SMILESO=C(c1cccc(F)c1F)N1CCCS(=O)(=O)CC1
InChIInChI=1S/C12H13F2NO3S/c13-10-4-1-3-9(11(10)14)12(16)15-5-2-7-19(17,18)8-6-15/h1,3-4H,2,5-8H2
InChIKeyBHISZBYOJBASNY-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.23
Rot. Bonds1

About (2,3-difluorophenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone

(2,3-difluorophenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone (PubChem CID 113234293) has the molecular formula C12H13F2NO3S and a molecular weight of 289.30 g/mol. Its IUPAC name is (2,3-difluorophenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(2,3-difluorophenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone
PubChem CID113234293
Molecular FormulaC12H13F2NO3S
Molecular Weight289.30 g/mol
Exact Mass289.06
IUPAC Name(2,3-difluorophenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone
SMILESO=C(c1cccc(F)c1F)N1CCCS(=O)(=O)CC1
InChIInChI=1S/C12H13F2NO3S/c13-10-4-1-3-9(11(10)14)12(16)15-5-2-7-19(17,18)8-6-15/h1,3-4H,2,5-8H2
InChIKeyBHISZBYOJBASNY-UHFFFAOYSA-N
XLogP1.23
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1,1-dioxo-1,4-thiazinan-4-yl)-(2-fluoro-3-methylphenyl)methanone
CID 80711261
(1,1-dioxo-1,4-thiazepan-4-yl)-(6-fluoro-2-pyridinyl)methanone
CID 113342783
(2,3-difluorophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 62662160
(1,1-dioxo-1,4-thiazepan-4-yl)-(1,2,3,4-tetrahydroquinolin-5-yl)methanone
CID 104954785
(2-bromo-6-fluorophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 113251014
1-(2,3-difluorobenzoyl)piperidine-4-carboxylic acid
CID 62650616
cyclopropyl-[4-(2,3-difluorobenzoyl)piperazin-1-yl]methanone
CID 62648905
azepan-1-yl-(3-chloro-2-fluorophenyl)methanone
CID 80949460
(1,1-dioxo-1,4-thiazinan-4-yl)-(2-iodophenyl)methanone
CID 61400654
(2-fluoro-3-iodophenyl)-pyrrolidin-1-ylmethanone
CID 164895955
(3-fluoro-2-iodophenyl)-pyrrolidin-1-ylmethanone
CID 155803238
(2-amino-3-fluorophenyl)-pyrrolidin-1-ylmethanone
CID 62650888

Frequently Asked Questions

What is the IUPAC name of (2,3-difluorophenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone?
The IUPAC name of (2,3-difluorophenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone (CID 113234293) is (2,3-difluorophenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (2,3-difluorophenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (2,3-difluorophenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone is O=C(c1cccc(F)c1F)N1CCCS(=O)(=O)CC1.
What is the InChIKey of (2,3-difluorophenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone?
The InChIKey is BHISZBYOJBASNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3S/c13-10-4-1-3-9(11(10)14)12(16)15-5-2-7-19(17,18)8-6-15/h1,3-4H,2,5-8H2.
What are the key properties of (2,3-difluorophenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone?
(2,3-difluorophenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone has a molecular weight of 289.30 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluorophenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 113234293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).