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

C10H15NO3S — CID 171873882

IUPAC1-(3-amino-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol
SMILESNc1cc(C(O)C(O)CCS)ccc1O
InChIInChI=1S/C10H15NO3S/c11-7-5-6(1-2-8(7)12)10(14)9(13)3-4-15/h1-2,5,9-10,12-15H,3-4,11H2
InChIKeyQXWFUHCJPPAPGK-UHFFFAOYSA-N
MW229.30 g/mol
LogP0.69
Rot. Bonds4

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

1-(3-amino-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol (PubChem CID 171873882) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is 1-(3-amino-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol.

Molecular Properties

Compound Name1-(3-amino-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol
PubChem CID171873882
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name1-(3-amino-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol
SMILESNc1cc(C(O)C(O)CCS)ccc1O
InChIInChI=1S/C10H15NO3S/c11-7-5-6(1-2-8(7)12)10(14)9(13)3-4-15/h1-2,5,9-10,12-15H,3-4,11H2
InChIKeyQXWFUHCJPPAPGK-UHFFFAOYSA-N
XLogP0.69
TPSA86.71 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-amino-4-hydroxyphenyl)-4-chlorobutane-1,2-diol
CID 171893590
1-(4-amino-3-methylphenyl)-4-sulfanylbutane-1,2-diol
CID 171873815
1-(4-hydroxy-3-methoxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873963
1-(4-amino-3-hydroxyphenyl)-3-sulfanylpropane-1,2-diol
CID 170819644
1-(4-bromo-3-methylphenyl)-4-sulfanylbutane-1,2-diol
CID 171875156
4-amino-1-(4-amino-3-hydroxyphenyl)butane-1,2-diol
CID 171881025
1-(5-amino-6-methyl-3-pyridinyl)-4-sulfanylbutane-1,2-diol
CID 171873753
1-(4-amino-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol
CID 171874142
1-(3-amino-5-chlorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873787
3-(1,2-dihydroxy-4-sulfanylbutyl)benzenesulfonamide
CID 171874521
1-(3-bromo-4-chlorophenyl)-4-sulfanylbutane-1,2-diol
CID 171875179
1-[3-(aminomethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171873821

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol?
The IUPAC name of 1-(3-amino-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol (CID 171873882) is 1-(3-amino-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol.
What is the SMILES notation for 1-(3-amino-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol?
The canonical SMILES for 1-(3-amino-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol is Nc1cc(C(O)C(O)CCS)ccc1O.
What is the InChIKey of 1-(3-amino-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol?
The InChIKey is QXWFUHCJPPAPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c11-7-5-6(1-2-8(7)12)10(14)9(13)3-4-15/h1-2,5,9-10,12-15H,3-4,11H2.
What are the key properties of 1-(3-amino-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol?
1-(3-amino-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol has a molecular weight of 229.30 g/mol, XLogP of 0.69, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol is sourced from PubChem (CID 171873882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).