(3S,4R)-4-(3-hydroxyanilino)-1,1-dioxothiolan-3-ol

C10H13NO4S — CID 7058971

IUPAC(3S,4R)-4-(3-hydroxyanilino)-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)C[C@@H](O)[C@@H](Nc2cccc(O)c2)C1
InChIInChI=1S/C10H13NO4S/c12-8-3-1-2-7(4-8)11-9-5-16(14,15)6-10(9)13/h1-4,9-13H,5-6H2/t9-,10+/m0/s1
InChIKeySRZYDSLGGCEXFW-VHSXEESVSA-N
MW243.28 g/mol
LogP-0.04
Rot. Bonds2

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

(3S,4R)-4-(3-hydroxyanilino)-1,1-dioxothiolan-3-ol (PubChem CID 7058971) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is (3S,4R)-4-(3-hydroxyanilino)-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-(3-hydroxyanilino)-1,1-dioxothiolan-3-ol
PubChem CID7058971
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name(3S,4R)-4-(3-hydroxyanilino)-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)C[C@@H](O)[C@@H](Nc2cccc(O)c2)C1
InChIInChI=1S/C10H13NO4S/c12-8-3-1-2-7(4-8)11-9-5-16(14,15)6-10(9)13/h1-4,9-13H,5-6H2/t9-,10+/m0/s1
InChIKeySRZYDSLGGCEXFW-VHSXEESVSA-N
XLogP-0.04
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(3-hydroxyanilino)-1,1-dioxothiolan-3-ol?
The IUPAC name of (3S,4R)-4-(3-hydroxyanilino)-1,1-dioxothiolan-3-ol (CID 7058971) is (3S,4R)-4-(3-hydroxyanilino)-1,1-dioxothiolan-3-ol.
What is the SMILES notation for (3S,4R)-4-(3-hydroxyanilino)-1,1-dioxothiolan-3-ol?
The canonical SMILES for (3S,4R)-4-(3-hydroxyanilino)-1,1-dioxothiolan-3-ol is O=S1(=O)C[C@@H](O)[C@@H](Nc2cccc(O)c2)C1.
What is the InChIKey of (3S,4R)-4-(3-hydroxyanilino)-1,1-dioxothiolan-3-ol?
The InChIKey is SRZYDSLGGCEXFW-VHSXEESVSA-N. The full InChI is InChI=1S/C10H13NO4S/c12-8-3-1-2-7(4-8)11-9-5-16(14,15)6-10(9)13/h1-4,9-13H,5-6H2/t9-,10+/m0/s1.
What are the key properties of (3S,4R)-4-(3-hydroxyanilino)-1,1-dioxothiolan-3-ol?
(3S,4R)-4-(3-hydroxyanilino)-1,1-dioxothiolan-3-ol has a molecular weight of 243.28 g/mol, XLogP of -0.04, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(3-hydroxyanilino)-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 7058971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).