(4-amino-3-chlorophenyl)-(1,1-dioxothiolan-3-yl)methanone

C11H12ClNO3S — CID 64906044

IUPAC(4-amino-3-chlorophenyl)-(1,1-dioxothiolan-3-yl)methanone
SMILESNc1ccc(C(=O)C2CCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C11H12ClNO3S/c12-9-5-7(1-2-10(9)13)11(14)8-3-4-17(15,16)6-8/h1-2,5,8H,3-4,6,13H2
InChIKeyBWKHPFYNOSGDHN-UHFFFAOYSA-N
MW273.74 g/mol
LogP1.54
Rot. Bonds2

About (4-amino-3-chlorophenyl)-(1,1-dioxothiolan-3-yl)methanone

(4-amino-3-chlorophenyl)-(1,1-dioxothiolan-3-yl)methanone (PubChem CID 64906044) has the molecular formula C11H12ClNO3S and a molecular weight of 273.74 g/mol. Its IUPAC name is (4-amino-3-chlorophenyl)-(1,1-dioxothiolan-3-yl)methanone.

Molecular Properties

Compound Name(4-amino-3-chlorophenyl)-(1,1-dioxothiolan-3-yl)methanone
PubChem CID64906044
Molecular FormulaC11H12ClNO3S
Molecular Weight273.74 g/mol
Exact Mass273.02
IUPAC Name(4-amino-3-chlorophenyl)-(1,1-dioxothiolan-3-yl)methanone
SMILESNc1ccc(C(=O)C2CCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C11H12ClNO3S/c12-9-5-7(1-2-10(9)13)11(14)8-3-4-17(15,16)6-8/h1-2,5,8H,3-4,6,13H2
InChIKeyBWKHPFYNOSGDHN-UHFFFAOYSA-N
XLogP1.54
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-4,5-dimethoxyphenyl)-(1,1-dioxothiolan-3-yl)methanone
CID 64913790
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(1,1-dioxothiolan-3-yl)methanone
CID 64911293
(4-amino-3-chlorophenyl)-[2-(trifluoromethyl)cyclohexyl]methanone
CID 104622846
N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-1,1-dioxothiolane-3-carboxamide
CID 78868268
(1,1-dioxothiolan-3-yl)-(3-fluoro-5-methylphenyl)methanone
CID 115336304
(1,1-dioxothiolan-3-yl)-(2-methylquinolin-6-yl)methanone
CID 115336329
5-(1,1-dioxothiolane-3-carbonyl)-2-methoxybenzonitrile
CID 65336107
4-(1,1-dioxothiolane-3-carbonyl)-1H-pyrrole-2-carboxylic acid
CID 64911099
(4-amino-3-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 116581898
cyclobutyl-(3,4-dichlorophenyl)methanone
CID 24724150
methyl 4-amino-3-(1,1-dioxothiolan-3-yl)oxybenzoate
CID 54914653
N-(3,4-dichlorophenyl)-1,1-dioxothiolane-3-carboxamide
CID 17466033

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-chlorophenyl)-(1,1-dioxothiolan-3-yl)methanone?
The IUPAC name of (4-amino-3-chlorophenyl)-(1,1-dioxothiolan-3-yl)methanone (CID 64906044) is (4-amino-3-chlorophenyl)-(1,1-dioxothiolan-3-yl)methanone.
What is the SMILES notation for (4-amino-3-chlorophenyl)-(1,1-dioxothiolan-3-yl)methanone?
The canonical SMILES for (4-amino-3-chlorophenyl)-(1,1-dioxothiolan-3-yl)methanone is Nc1ccc(C(=O)C2CCS(=O)(=O)C2)cc1Cl.
What is the InChIKey of (4-amino-3-chlorophenyl)-(1,1-dioxothiolan-3-yl)methanone?
The InChIKey is BWKHPFYNOSGDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3S/c12-9-5-7(1-2-10(9)13)11(14)8-3-4-17(15,16)6-8/h1-2,5,8H,3-4,6,13H2.
What are the key properties of (4-amino-3-chlorophenyl)-(1,1-dioxothiolan-3-yl)methanone?
(4-amino-3-chlorophenyl)-(1,1-dioxothiolan-3-yl)methanone has a molecular weight of 273.74 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-chlorophenyl)-(1,1-dioxothiolan-3-yl)methanone is sourced from PubChem (CID 64906044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).