(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

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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).