1-(4-amino-3-methylphenyl)-4-sulfanylbutane-1,2-diol

C11H17NO2S — CID 171873815

IUPAC1-(4-amino-3-methylphenyl)-4-sulfanylbutane-1,2-diol
SMILESCc1cc(C(O)C(O)CCS)ccc1N
InChIInChI=1S/C11H17NO2S/c1-7-6-8(2-3-9(7)12)11(14)10(13)4-5-15/h2-3,6,10-11,13-15H,4-5,12H2,1H3
InChIKeyVGSBBSGYPAYMAG-UHFFFAOYSA-N
MW227.33 g/mol
LogP1.29
Rot. Bonds4

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

1-(4-amino-3-methylphenyl)-4-sulfanylbutane-1,2-diol (PubChem CID 171873815) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is 1-(4-amino-3-methylphenyl)-4-sulfanylbutane-1,2-diol.

Molecular Properties

Compound Name1-(4-amino-3-methylphenyl)-4-sulfanylbutane-1,2-diol
PubChem CID171873815
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name1-(4-amino-3-methylphenyl)-4-sulfanylbutane-1,2-diol
SMILESCc1cc(C(O)C(O)CCS)ccc1N
InChIInChI=1S/C11H17NO2S/c1-7-6-8(2-3-9(7)12)11(14)10(13)4-5-15/h2-3,6,10-11,13-15H,4-5,12H2,1H3
InChIKeyVGSBBSGYPAYMAG-UHFFFAOYSA-N
XLogP1.29
TPSA66.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.29
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'}

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Related Compounds

1-(4-bromo-3-methylphenyl)-4-sulfanylbutane-1,2-diol
CID 171875156
1-(4-amino-3-methylphenyl)-3-bromopropane-1,2-diol
CID 171859705
1-(4-amino-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol
CID 171874142
4-(4-amino-3-methylphenyl)-3,4-dihydroxybutanamide
CID 171898897
1-(3-amino-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873882
1-(4-fluoro-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol
CID 171873924
S-[3-(4-amino-3-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821657
1-(5-amino-6-methyl-3-pyridinyl)-4-sulfanylbutane-1,2-diol
CID 171873753
1-(4-amino-3-methylphenyl)butan-1-ol
CID 164664307
1-(3-bromo-4-chlorophenyl)-4-sulfanylbutane-1,2-diol
CID 171875179
N-[4-(3-amino-4-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882789
1-(4-hydroxy-3-methoxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873963

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-methylphenyl)-4-sulfanylbutane-1,2-diol?
The IUPAC name of 1-(4-amino-3-methylphenyl)-4-sulfanylbutane-1,2-diol (CID 171873815) is 1-(4-amino-3-methylphenyl)-4-sulfanylbutane-1,2-diol.
What is the SMILES notation for 1-(4-amino-3-methylphenyl)-4-sulfanylbutane-1,2-diol?
The canonical SMILES for 1-(4-amino-3-methylphenyl)-4-sulfanylbutane-1,2-diol is Cc1cc(C(O)C(O)CCS)ccc1N.
What is the InChIKey of 1-(4-amino-3-methylphenyl)-4-sulfanylbutane-1,2-diol?
The InChIKey is VGSBBSGYPAYMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-7-6-8(2-3-9(7)12)11(14)10(13)4-5-15/h2-3,6,10-11,13-15H,4-5,12H2,1H3.
What are the key properties of 1-(4-amino-3-methylphenyl)-4-sulfanylbutane-1,2-diol?
1-(4-amino-3-methylphenyl)-4-sulfanylbutane-1,2-diol has a molecular weight of 227.33 g/mol, XLogP of 1.29, 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-methylphenyl)-4-sulfanylbutane-1,2-diol is sourced from PubChem (CID 171873815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).