[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-[2-(4-methylphenyl)sulfanylethyl]azanium

C13H20NO3S2+ — CID 9267489

IUPAC[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-[2-(4-methylphenyl)sulfanylethyl]azanium
SMILESCc1ccc(SCC[NH2+][C@@H]2CS(=O)(=O)C[C@@H]2O)cc1
InChIInChI=1S/C13H19NO3S2/c1-10-2-4-11(5-3-10)18-7-6-14-12-8-19(16,17)9-13(12)15/h2-5,12-15H,6-9H2,1H3/p+1/t12-,13+/m1/s1
InChIKeyPRJIALPVMFQWQR-OLZOCXBDSA-O
MW302.44 g/mol
LogP-0.19
Rot. Bonds5

About [(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-[2-(4-methylphenyl)sulfanylethyl]azanium

[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-[2-(4-methylphenyl)sulfanylethyl]azanium (PubChem CID 9267489) has the molecular formula C13H20NO3S2+ and a molecular weight of 302.44 g/mol. Its IUPAC name is [(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-[2-(4-methylphenyl)sulfanylethyl]azanium.

Molecular Properties

Compound Name[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-[2-(4-methylphenyl)sulfanylethyl]azanium
PubChem CID9267489
Molecular FormulaC13H20NO3S2+
Molecular Weight302.44 g/mol
Exact Mass302.09
IUPAC Name[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-[2-(4-methylphenyl)sulfanylethyl]azanium
SMILESCc1ccc(SCC[NH2+][C@@H]2CS(=O)(=O)C[C@@H]2O)cc1
InChIInChI=1S/C13H19NO3S2/c1-10-2-4-11(5-3-10)18-7-6-14-12-8-19(16,17)9-13(12)15/h2-5,12-15H,6-9H2,1H3/p+1/t12-,13+/m1/s1
InChIKeyPRJIALPVMFQWQR-OLZOCXBDSA-O
XLogP-0.19
TPSA70.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-[2-(4-methylphenyl)sulfanylethyl]azanium 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

2-Propanol, 1,1'-iminobis-, 4-methylbenzenesulfonate (1:1)
CID 44147244
N-(1-Hydroxymethyl-2-methylsulfanyl-ethyl)-4-methyl-benzenesulfonamide
CID 4681731
N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 2941455
4-Benzylamino-1,1-dioxo-tetrahydrothiophen-3-ol
CID 3130260
(3R4S)-3-(4-Methylbenzenesulfonyl)-4-[(propan-2-YL)amino]-1lambda6-thiolane-11-dione
CID 20897794
(3S,4R)-N-isobutyl-4-[(4-methylphenyl)sulfonyl]tetrahydrothiophen-3-amine 1,1-dioxide
CID 20897798
(3S,4R)-N-(3-methylbutyl)-4-[(4-methylphenyl)sulfonyl]tetrahydrothiophen-3-amine 1,1-dioxide
CID 20897852
(3R4S)-3-(4-Fluoro-3-methylbenzenesulfonyl)-4-[(2-methoxyethyl)amino]-1lambda6-thiolane-11-dione
CID 20897970
N-allyl-4-[(4-ethylphenyl)sulfonyl]tetrahydro-3-thiophenamine 1,1-dioxide
CID 22695481
3-Hydroxy-4-((4-phenylbutan-2-yl)amino)tetrahydrothiophene 1,1-dioxide
CID 49657745
(2R)-1-[[2-(4-methylphenyl)sulfonylcyclohexyl]amino]propan-2-ol
CID 86790118
2-ethyl-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]benzenesulfonamide
CID 126823202

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-[2-(4-methylphenyl)sulfanylethyl]azanium?
The IUPAC name of [(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-[2-(4-methylphenyl)sulfanylethyl]azanium (CID 9267489) is [(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-[2-(4-methylphenyl)sulfanylethyl]azanium.
What is the SMILES notation for [(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-[2-(4-methylphenyl)sulfanylethyl]azanium?
The canonical SMILES for [(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-[2-(4-methylphenyl)sulfanylethyl]azanium is Cc1ccc(SCC[NH2+][C@@H]2CS(=O)(=O)C[C@@H]2O)cc1.
What is the InChIKey of [(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-[2-(4-methylphenyl)sulfanylethyl]azanium?
The InChIKey is PRJIALPVMFQWQR-OLZOCXBDSA-O. The full InChI is InChI=1S/C13H19NO3S2/c1-10-2-4-11(5-3-10)18-7-6-14-12-8-19(16,17)9-13(12)15/h2-5,12-15H,6-9H2,1H3/p+1/t12-,13+/m1/s1.
What are the key properties of [(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-[2-(4-methylphenyl)sulfanylethyl]azanium?
[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-[2-(4-methylphenyl)sulfanylethyl]azanium has a molecular weight of 302.44 g/mol, XLogP of -0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-[2-(4-methylphenyl)sulfanylethyl]azanium is sourced from PubChem (CID 9267489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).