1-(4-amino-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol

C12H19NO2S — CID 171874142

IUPAC1-(4-amino-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol
SMILESCc1cc(C(O)C(O)CCS)cc(C)c1N
InChIInChI=1S/C12H19NO2S/c1-7-5-9(6-8(2)11(7)13)12(15)10(14)3-4-16/h5-6,10,12,14-16H,3-4,13H2,1-2H3
InChIKeyXZUUXEURCRWHDB-UHFFFAOYSA-N
MW241.36 g/mol
LogP1.60
Rot. Bonds4

About 1-(4-amino-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol

1-(4-amino-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol (PubChem CID 171874142) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 1-(4-amino-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol.

Molecular Properties

Compound Name1-(4-amino-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol
PubChem CID171874142
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name1-(4-amino-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol
SMILESCc1cc(C(O)C(O)CCS)cc(C)c1N
InChIInChI=1S/C12H19NO2S/c1-7-5-9(6-8(2)11(7)13)12(15)10(14)3-4-16/h5-6,10,12,14-16H,3-4,13H2,1-2H3
InChIKeyXZUUXEURCRWHDB-UHFFFAOYSA-N
XLogP1.60
TPSA66.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-(4-amino-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol 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

1-(4-fluoro-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol
CID 171873924
1-(4-amino-3-methylphenyl)-4-sulfanylbutane-1,2-diol
CID 171873815
3-amino-1-(4-amino-3,5-dimethylphenyl)propane-1,2-diol
CID 170828087
4-(4-amino-3,5-dimethylphenyl)-3,4-dihydroxybutanamide
CID 171899224
1-(3-amino-5-chlorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873787
1-(4-bromo-3-methylphenyl)-4-sulfanylbutane-1,2-diol
CID 171875156
1-(3,4-diamino-5-methylphenyl)-4-(methylamino)butane-1,2-diol
CID 171890195
1-(5-amino-6-methyl-3-pyridinyl)-4-sulfanylbutane-1,2-diol
CID 171873753
1-(3,4-diamino-5-methylphenyl)propane-1,2,3-triol
CID 170817836
1-(4-amino-3-chloro-5-methylphenyl)-4-(methylamino)butane-1,2-diol
CID 171890244
1-(3-amino-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873882
1-(6-amino-4-methyl-2-pyridinyl)-4-sulfanylbutane-1,2-diol
CID 171873763

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol?
The IUPAC name of 1-(4-amino-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol (CID 171874142) is 1-(4-amino-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol.
What is the SMILES notation for 1-(4-amino-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol?
The canonical SMILES for 1-(4-amino-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol is Cc1cc(C(O)C(O)CCS)cc(C)c1N.
What is the InChIKey of 1-(4-amino-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol?
The InChIKey is XZUUXEURCRWHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-7-5-9(6-8(2)11(7)13)12(15)10(14)3-4-16/h5-6,10,12,14-16H,3-4,13H2,1-2H3.
What are the key properties of 1-(4-amino-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol?
1-(4-amino-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol has a molecular weight of 241.36 g/mol, XLogP of 1.60, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol is sourced from PubChem (CID 171874142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).