(3S,4R)-4-(2-chloroanilino)-1,1-dioxothiolan-3-ol

C10H12ClNO3S — CID 2435929

IUPAC(3S,4R)-4-(2-chloroanilino)-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)C[C@@H](O)[C@@H](Nc2ccccc2Cl)C1
InChIInChI=1S/C10H12ClNO3S/c11-7-3-1-2-4-8(7)12-9-5-16(14,15)6-10(9)13/h1-4,9-10,12-13H,5-6H2/t9-,10+/m0/s1
InChIKeyNAQFNWLMABSPOE-VHSXEESVSA-N
MW261.73 g/mol
LogP0.91
Rot. Bonds2

About (3S,4R)-4-(2-chloroanilino)-1,1-dioxothiolan-3-ol

(3S,4R)-4-(2-chloroanilino)-1,1-dioxothiolan-3-ol (PubChem CID 2435929) has the molecular formula C10H12ClNO3S and a molecular weight of 261.73 g/mol. Its IUPAC name is (3S,4R)-4-(2-chloroanilino)-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-(2-chloroanilino)-1,1-dioxothiolan-3-ol
PubChem CID2435929
Molecular FormulaC10H12ClNO3S
Molecular Weight261.73 g/mol
Exact Mass261.02
IUPAC Name(3S,4R)-4-(2-chloroanilino)-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)C[C@@H](O)[C@@H](Nc2ccccc2Cl)C1
InChIInChI=1S/C10H12ClNO3S/c11-7-3-1-2-4-8(7)12-9-5-16(14,15)6-10(9)13/h1-4,9-10,12-13H,5-6H2/t9-,10+/m0/s1
InChIKeyNAQFNWLMABSPOE-VHSXEESVSA-N
XLogP0.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,4R)-4-(2-chloroanilino)-1,1-dioxothiolan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-hydroxyanilino)-1,1-dioxothiolan-3-ol
CID 3635149
(3R,4R)-4-(2,4-dichloroanilino)-1,1-dioxothiolan-3-ol
CID 129365592
4-(2-bromoanilino)-1,1-dioxothiolan-3-ol
CID 21238967
4-(5-bromo-2-chloroanilino)-1,1-dioxothiolan-3-ol
CID 62913766
trans-(1R,2R)-2-(2-chloroanilino)cyclopentan-1-ol
CID 93345869
4-(2,6-dichloro-4-fluoroanilino)-1,1-dioxothiolan-3-ol
CID 83079482
1-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(2-chlorophenyl)urea
CID 129375199
4-(3-fluoro-2-iodoanilino)-1,1-dioxothiolan-3-ol
CID 114259861
N-(2-chlorophenyl)-1,1-dioxothian-4-amine
CID 43511535
N-(2-chlorophenyl)-4-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carboxamide
CID 97331514
(3S,4S)-4-(benzhydrylamino)-1,1-dioxothiolan-3-ol
CID 129323198
4-[(2-ethylphenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 64681377

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2-chloroanilino)-1,1-dioxothiolan-3-ol?
The IUPAC name of (3S,4R)-4-(2-chloroanilino)-1,1-dioxothiolan-3-ol (CID 2435929) is (3S,4R)-4-(2-chloroanilino)-1,1-dioxothiolan-3-ol.
What is the SMILES notation for (3S,4R)-4-(2-chloroanilino)-1,1-dioxothiolan-3-ol?
The canonical SMILES for (3S,4R)-4-(2-chloroanilino)-1,1-dioxothiolan-3-ol is O=S1(=O)C[C@@H](O)[C@@H](Nc2ccccc2Cl)C1.
What is the InChIKey of (3S,4R)-4-(2-chloroanilino)-1,1-dioxothiolan-3-ol?
The InChIKey is NAQFNWLMABSPOE-VHSXEESVSA-N. The full InChI is InChI=1S/C10H12ClNO3S/c11-7-3-1-2-4-8(7)12-9-5-16(14,15)6-10(9)13/h1-4,9-10,12-13H,5-6H2/t9-,10+/m0/s1.
What are the key properties of (3S,4R)-4-(2-chloroanilino)-1,1-dioxothiolan-3-ol?
(3S,4R)-4-(2-chloroanilino)-1,1-dioxothiolan-3-ol has a molecular weight of 261.73 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2-chloroanilino)-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 2435929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).