(3R,4R)-4-(2-ethyl-6-methylanilino)-1,1-dioxothiolan-3-ol

C13H19NO3S — CID 1413789

IUPAC(3R,4R)-4-(2-ethyl-6-methylanilino)-1,1-dioxothiolan-3-ol
SMILESCCc1cccc(C)c1N[C@H]1CS(=O)(=O)C[C@@H]1O
InChIInChI=1S/C13H19NO3S/c1-3-10-6-4-5-9(2)13(10)14-11-7-18(16,17)8-12(11)15/h4-6,11-12,14-15H,3,7-8H2,1-2H3/t11-,12-/m0/s1
InChIKeyBECCBXQANAQTNG-RYUDHWBXSA-N
MW269.37 g/mol
LogP1.13
Rot. Bonds3

About (3R,4R)-4-(2-ethyl-6-methylanilino)-1,1-dioxothiolan-3-ol

(3R,4R)-4-(2-ethyl-6-methylanilino)-1,1-dioxothiolan-3-ol (PubChem CID 1413789) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is (3R,4R)-4-(2-ethyl-6-methylanilino)-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-(2-ethyl-6-methylanilino)-1,1-dioxothiolan-3-ol
PubChem CID1413789
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name(3R,4R)-4-(2-ethyl-6-methylanilino)-1,1-dioxothiolan-3-ol
SMILESCCc1cccc(C)c1N[C@H]1CS(=O)(=O)C[C@@H]1O
InChIInChI=1S/C13H19NO3S/c1-3-10-6-4-5-9(2)13(10)14-11-7-18(16,17)8-12(11)15/h4-6,11-12,14-15H,3,7-8H2,1-2H3/t11-,12-/m0/s1
InChIKeyBECCBXQANAQTNG-RYUDHWBXSA-N
XLogP1.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,6-diethylphenyl)-2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]acetamide
CID 164663281
2-(2-ethyl-6-methylanilino)cyclopropane-1-carboxylic acid
CID 117027632
4-[(2-ethylphenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 64681377
N-cyclopentyl-2-ethyl-6-methylaniline
CID 60924694
N-(2-ethyl-6-methylphenyl)bicyclo[2.2.1]heptan-2-amine
CID 55193292
N-(2-ethyl-6-methylphenyl)-2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)amino]acetamide
CID 164663251
N-(2-ethyl-6-methylphenyl)-2,3-dihydro-1H-inden-2-amine
CID 63448687
2-ethyl-N-(4-methoxycyclohexyl)-6-methylaniline
CID 113414373
N,N'-bis(2-ethyl-6-methylphenyl)oxamide
CID 3725747
N-[3-[[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]phenyl]acetamide
CID 6987651
N-(4-tert-butylcyclohexyl)-2-ethyl-6-methylaniline
CID 63448569
4-[(2-methyl-3-nitrophenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 103114941

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(2-ethyl-6-methylanilino)-1,1-dioxothiolan-3-ol?
The IUPAC name of (3R,4R)-4-(2-ethyl-6-methylanilino)-1,1-dioxothiolan-3-ol (CID 1413789) is (3R,4R)-4-(2-ethyl-6-methylanilino)-1,1-dioxothiolan-3-ol.
What is the SMILES notation for (3R,4R)-4-(2-ethyl-6-methylanilino)-1,1-dioxothiolan-3-ol?
The canonical SMILES for (3R,4R)-4-(2-ethyl-6-methylanilino)-1,1-dioxothiolan-3-ol is CCc1cccc(C)c1N[C@H]1CS(=O)(=O)C[C@@H]1O.
What is the InChIKey of (3R,4R)-4-(2-ethyl-6-methylanilino)-1,1-dioxothiolan-3-ol?
The InChIKey is BECCBXQANAQTNG-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-3-10-6-4-5-9(2)13(10)14-11-7-18(16,17)8-12(11)15/h4-6,11-12,14-15H,3,7-8H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (3R,4R)-4-(2-ethyl-6-methylanilino)-1,1-dioxothiolan-3-ol?
(3R,4R)-4-(2-ethyl-6-methylanilino)-1,1-dioxothiolan-3-ol has a molecular weight of 269.37 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(2-ethyl-6-methylanilino)-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 1413789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).