(3R,4R)-4-[methyl-[(4-methylphenyl)methyl]amino]-1,1-dioxothiolan-3-ol

C13H19NO3S — CID 129365563

IUPAC(3R,4R)-4-[methyl-[(4-methylphenyl)methyl]amino]-1,1-dioxothiolan-3-ol
SMILESCc1ccc(CN(C)[C@H]2CS(=O)(=O)C[C@@H]2O)cc1
InChIInChI=1S/C13H19NO3S/c1-10-3-5-11(6-4-10)7-14(2)12-8-18(16,17)9-13(12)15/h3-6,12-13,15H,7-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyUAWYGOGMEQHEAV-STQMWFEESA-N
MW269.37 g/mol
LogP0.58
Rot. Bonds3

About (3R,4R)-4-[methyl-[(4-methylphenyl)methyl]amino]-1,1-dioxothiolan-3-ol

(3R,4R)-4-[methyl-[(4-methylphenyl)methyl]amino]-1,1-dioxothiolan-3-ol (PubChem CID 129365563) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is (3R,4R)-4-[methyl-[(4-methylphenyl)methyl]amino]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[methyl-[(4-methylphenyl)methyl]amino]-1,1-dioxothiolan-3-ol
PubChem CID129365563
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name(3R,4R)-4-[methyl-[(4-methylphenyl)methyl]amino]-1,1-dioxothiolan-3-ol
SMILESCc1ccc(CN(C)[C@H]2CS(=O)(=O)C[C@@H]2O)cc1
InChIInChI=1S/C13H19NO3S/c1-10-3-5-11(6-4-10)7-14(2)12-8-18(16,17)9-13(12)15/h3-6,12-13,15H,7-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyUAWYGOGMEQHEAV-STQMWFEESA-N
XLogP0.58
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,4R)-4-[methyl-[(4-methylphenyl)methyl]amino]-1,1-dioxothiolan-3-ol with MolForge

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Related Compounds

(3R,4S)-4-[methyl-[(4-methylphenyl)methyl]amino]-1,1-dioxothiolan-3-ol
CID 129365562
(3R,4R)-4-[(3-fluorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol
CID 129365565
(3R,4R)-4-[(3-chlorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol
CID 129366382
4-[(2-fluorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol
CID 60665827
4-[2-hydroxyethyl(methyl)amino]-1,1-dioxothiolan-3-ol
CID 60665734
2-[methyl-[(4-methylphenyl)methyl]amino]cyclopropane-1-carboxylic acid
CID 117042658
3-(N-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylanilino)propanoic acid
CID 60884039
4-[2,2-difluoroethyl(methyl)amino]-1,1-dioxothiolan-3-ol
CID 115773224
N-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 21206442
2-[methyl-[(4-methylphenyl)methyl]amino]cycloheptane-1-carboxylic acid
CID 63067382
(3R,4S)-4-[benzyl(2-hydroxyethyl)amino]-1,1-dioxothiolan-3-ol
CID 129367138
(3R,4R)-4-[methyl-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]-1,1-dioxothiolan-3-ol
CID 164633097

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[methyl-[(4-methylphenyl)methyl]amino]-1,1-dioxothiolan-3-ol?
The IUPAC name of (3R,4R)-4-[methyl-[(4-methylphenyl)methyl]amino]-1,1-dioxothiolan-3-ol (CID 129365563) is (3R,4R)-4-[methyl-[(4-methylphenyl)methyl]amino]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for (3R,4R)-4-[methyl-[(4-methylphenyl)methyl]amino]-1,1-dioxothiolan-3-ol?
The canonical SMILES for (3R,4R)-4-[methyl-[(4-methylphenyl)methyl]amino]-1,1-dioxothiolan-3-ol is Cc1ccc(CN(C)[C@H]2CS(=O)(=O)C[C@@H]2O)cc1.
What is the InChIKey of (3R,4R)-4-[methyl-[(4-methylphenyl)methyl]amino]-1,1-dioxothiolan-3-ol?
The InChIKey is UAWYGOGMEQHEAV-STQMWFEESA-N. The full InChI is InChI=1S/C13H19NO3S/c1-10-3-5-11(6-4-10)7-14(2)12-8-18(16,17)9-13(12)15/h3-6,12-13,15H,7-9H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of (3R,4R)-4-[methyl-[(4-methylphenyl)methyl]amino]-1,1-dioxothiolan-3-ol?
(3R,4R)-4-[methyl-[(4-methylphenyl)methyl]amino]-1,1-dioxothiolan-3-ol has a molecular weight of 269.37 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[methyl-[(4-methylphenyl)methyl]amino]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 129365563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).