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

C11H15NO3S — CID 2046188

IUPAC(3S,4R)-4-(4-methylanilino)-1,1-dioxothiolan-3-ol
SMILESCc1ccc(N[C@H]2CS(=O)(=O)C[C@H]2O)cc1
InChIInChI=1S/C11H15NO3S/c1-8-2-4-9(5-3-8)12-10-6-16(14,15)7-11(10)13/h2-5,10-13H,6-7H2,1H3/t10-,11+/m0/s1
InChIKeyNPXUDFWMDMCZRH-WDEREUQCSA-N
MW241.31 g/mol
LogP0.56
Rot. Bonds2

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

(3S,4R)-4-(4-methylanilino)-1,1-dioxothiolan-3-ol (PubChem CID 2046188) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is (3S,4R)-4-(4-methylanilino)-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-(4-methylanilino)-1,1-dioxothiolan-3-ol
PubChem CID2046188
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name(3S,4R)-4-(4-methylanilino)-1,1-dioxothiolan-3-ol
SMILESCc1ccc(N[C@H]2CS(=O)(=O)C[C@H]2O)cc1
InChIInChI=1S/C11H15NO3S/c1-8-2-4-9(5-3-8)12-10-6-16(14,15)7-11(10)13/h2-5,10-13H,6-7H2,1H3/t10-,11+/m0/s1
InChIKeyNPXUDFWMDMCZRH-WDEREUQCSA-N
XLogP0.56
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-methylanilino)-1,1-dioxothiolan-3-ol?
The IUPAC name of (3S,4R)-4-(4-methylanilino)-1,1-dioxothiolan-3-ol (CID 2046188) is (3S,4R)-4-(4-methylanilino)-1,1-dioxothiolan-3-ol.
What is the SMILES notation for (3S,4R)-4-(4-methylanilino)-1,1-dioxothiolan-3-ol?
The canonical SMILES for (3S,4R)-4-(4-methylanilino)-1,1-dioxothiolan-3-ol is Cc1ccc(N[C@H]2CS(=O)(=O)C[C@H]2O)cc1.
What is the InChIKey of (3S,4R)-4-(4-methylanilino)-1,1-dioxothiolan-3-ol?
The InChIKey is NPXUDFWMDMCZRH-WDEREUQCSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-8-2-4-9(5-3-8)12-10-6-16(14,15)7-11(10)13/h2-5,10-13H,6-7H2,1H3/t10-,11+/m0/s1.
What are the key properties of (3S,4R)-4-(4-methylanilino)-1,1-dioxothiolan-3-ol?
(3S,4R)-4-(4-methylanilino)-1,1-dioxothiolan-3-ol has a molecular weight of 241.31 g/mol, XLogP of 0.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-methylanilino)-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 2046188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).