4-chloro-1-N-(1,1-dioxothiolan-3-yl)benzene-1,2-diamine

C10H13ClN2O2S — CID 43115448

IUPAC4-chloro-1-N-(1,1-dioxothiolan-3-yl)benzene-1,2-diamine
SMILESNc1cc(Cl)ccc1NC1CCS(=O)(=O)C1
InChIInChI=1S/C10H13ClN2O2S/c11-7-1-2-10(9(12)5-7)13-8-3-4-16(14,15)6-8/h1-2,5,8,13H,3-4,6,12H2
InChIKeyTWOFLKWAWGNGTE-UHFFFAOYSA-N
MW260.75 g/mol
LogP1.52
Rot. Bonds2

About 4-chloro-1-N-(1,1-dioxothiolan-3-yl)benzene-1,2-diamine

4-chloro-1-N-(1,1-dioxothiolan-3-yl)benzene-1,2-diamine (PubChem CID 43115448) has the molecular formula C10H13ClN2O2S and a molecular weight of 260.75 g/mol. Its IUPAC name is 4-chloro-1-N-(1,1-dioxothiolan-3-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-1-N-(1,1-dioxothiolan-3-yl)benzene-1,2-diamine
PubChem CID43115448
Molecular FormulaC10H13ClN2O2S
Molecular Weight260.75 g/mol
Exact Mass260.04
IUPAC Name4-chloro-1-N-(1,1-dioxothiolan-3-yl)benzene-1,2-diamine
SMILESNc1cc(Cl)ccc1NC1CCS(=O)(=O)C1
InChIInChI=1S/C10H13ClN2O2S/c11-7-1-2-10(9(12)5-7)13-8-3-4-16(14,15)6-8/h1-2,5,8,13H,3-4,6,12H2
InChIKeyTWOFLKWAWGNGTE-UHFFFAOYSA-N
XLogP1.52
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.75
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-2-iodophenyl)-1,1-dioxothiolan-3-amine
CID 107632504
N-(2-bromo-5-chlorophenyl)-1,1-dioxothiolan-3-amine
CID 81263687
N-(2-bromo-4-chlorophenyl)-1,1-dioxothian-4-amine
CID 81264155
2-N-(1,1-dioxothiolan-3-yl)-4,5-dimethoxybenzene-1,2-diamine
CID 83001346
4-(2-amino-4-chloroanilino)cyclohexan-1-ol
CID 18509767
N-(2-bromo-5-chlorophenyl)-1,1-dioxothian-3-amine
CID 81264463
1,1-dioxo-N-(2,4,5-trifluorophenyl)thiolan-3-amine
CID 55118632
1,1-dioxo-N-(2,4,6-trichlorophenyl)thiolan-3-amine
CID 43126505
methyl 4-chloro-2-[(1,1-dioxothian-3-yl)amino]benzoate
CID 63911640
4-chloro-N-[2-[(1,1-dioxothiolan-3-yl)amino]phenyl]benzamide
CID 102566657
5-chloro-N-(1,1-dioxothiolan-3-yl)-2-(methylamino)benzamide
CID 55042392
4-N-(1,1-dioxothiolan-3-yl)-6-hydrazinylpyrimidine-2,4-diamine
CID 80932883

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-N-(1,1-dioxothiolan-3-yl)benzene-1,2-diamine?
The IUPAC name of 4-chloro-1-N-(1,1-dioxothiolan-3-yl)benzene-1,2-diamine (CID 43115448) is 4-chloro-1-N-(1,1-dioxothiolan-3-yl)benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-1-N-(1,1-dioxothiolan-3-yl)benzene-1,2-diamine?
The canonical SMILES for 4-chloro-1-N-(1,1-dioxothiolan-3-yl)benzene-1,2-diamine is Nc1cc(Cl)ccc1NC1CCS(=O)(=O)C1.
What is the InChIKey of 4-chloro-1-N-(1,1-dioxothiolan-3-yl)benzene-1,2-diamine?
The InChIKey is TWOFLKWAWGNGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O2S/c11-7-1-2-10(9(12)5-7)13-8-3-4-16(14,15)6-8/h1-2,5,8,13H,3-4,6,12H2.
What are the key properties of 4-chloro-1-N-(1,1-dioxothiolan-3-yl)benzene-1,2-diamine?
4-chloro-1-N-(1,1-dioxothiolan-3-yl)benzene-1,2-diamine has a molecular weight of 260.75 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-N-(1,1-dioxothiolan-3-yl)benzene-1,2-diamine is sourced from PubChem (CID 43115448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).