(3R,4R)-4-[(3-chlorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol

C12H16ClNO3S — CID 129366382

IUPAC(3R,4R)-4-[(3-chlorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol
SMILESCN(Cc1cccc(Cl)c1)[C@H]1CS(=O)(=O)C[C@@H]1O
InChIInChI=1S/C12H16ClNO3S/c1-14(6-9-3-2-4-10(13)5-9)11-7-18(16,17)8-12(11)15/h2-5,11-12,15H,6-8H2,1H3/t11-,12-/m0/s1
InChIKeyIVFACUHUWGVKFS-RYUDHWBXSA-N
MW289.78 g/mol
LogP0.93
Rot. Bonds3

About (3R,4R)-4-[(3-chlorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol

(3R,4R)-4-[(3-chlorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol (PubChem CID 129366382) has the molecular formula C12H16ClNO3S and a molecular weight of 289.78 g/mol. Its IUPAC name is (3R,4R)-4-[(3-chlorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[(3-chlorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol
PubChem CID129366382
Molecular FormulaC12H16ClNO3S
Molecular Weight289.78 g/mol
Exact Mass289.05
IUPAC Name(3R,4R)-4-[(3-chlorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol
SMILESCN(Cc1cccc(Cl)c1)[C@H]1CS(=O)(=O)C[C@@H]1O
InChIInChI=1S/C12H16ClNO3S/c1-14(6-9-3-2-4-10(13)5-9)11-7-18(16,17)8-12(11)15/h2-5,11-12,15H,6-8H2,1H3/t11-,12-/m0/s1
InChIKeyIVFACUHUWGVKFS-RYUDHWBXSA-N
XLogP0.93
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,4R)-4-[(3-chlorophenyl)methyl-methylamino]-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

(3R,4R)-4-[(3-fluorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol
CID 129365565
(3R,4R)-4-[methyl-[(4-methylphenyl)methyl]amino]-1,1-dioxothiolan-3-ol
CID 129365563
N-[(3-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 78813337
2-[(3-chlorophenyl)methyl-methylamino]cyclobutane-1-carboxylic acid
CID 80996487
N-[(3-chlorophenyl)methyl]-N-methylcyclopropanamine
CID 130877387
1-[(3-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-methylguanidine
CID 111305723
2-[(3-chlorophenyl)methyl-[(3S)-1,1-dioxothiolan-3-yl]amino]acetic acid
CID 129365619
2-[(3-chlorophenyl)methyl-methylamino]cycloheptane-1-carboxylic acid
CID 63069357
1-[(3-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methyl-3-propan-2-ylguanidine
CID 119139947
2-(azetidin-3-yl)-N-[(3-chlorophenyl)methyl]-N-methylpropanamide
CID 116676134
N-(azetidin-3-yl)-2-(3-chlorophenyl)-N-methylacetamide
CID 66185680
4-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N',N'-dimethylbenzohydrazide
CID 102566699

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[(3-chlorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol?
The IUPAC name of (3R,4R)-4-[(3-chlorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol (CID 129366382) is (3R,4R)-4-[(3-chlorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for (3R,4R)-4-[(3-chlorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol?
The canonical SMILES for (3R,4R)-4-[(3-chlorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol is CN(Cc1cccc(Cl)c1)[C@H]1CS(=O)(=O)C[C@@H]1O.
What is the InChIKey of (3R,4R)-4-[(3-chlorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol?
The InChIKey is IVFACUHUWGVKFS-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H16ClNO3S/c1-14(6-9-3-2-4-10(13)5-9)11-7-18(16,17)8-12(11)15/h2-5,11-12,15H,6-8H2,1H3/t11-,12-/m0/s1.
What are the key properties of (3R,4R)-4-[(3-chlorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol?
(3R,4R)-4-[(3-chlorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol has a molecular weight of 289.78 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[(3-chlorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 129366382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).