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

C9H13NO3S — CID 170819644

IUPAC1-(4-amino-3-hydroxyphenyl)-3-sulfanylpropane-1,2-diol
SMILESNc1ccc(C(O)C(O)CS)cc1O
InChIInChI=1S/C9H13NO3S/c10-6-2-1-5(3-7(6)11)9(13)8(12)4-14/h1-3,8-9,11-14H,4,10H2
InChIKeyGPNQEIMQXOHPCP-UHFFFAOYSA-N
MW215.27 g/mol
LogP0.30
Rot. Bonds3

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

1-(4-amino-3-hydroxyphenyl)-3-sulfanylpropane-1,2-diol (PubChem CID 170819644) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is 1-(4-amino-3-hydroxyphenyl)-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-(4-amino-3-hydroxyphenyl)-3-sulfanylpropane-1,2-diol
PubChem CID170819644
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name1-(4-amino-3-hydroxyphenyl)-3-sulfanylpropane-1,2-diol
SMILESNc1ccc(C(O)C(O)CS)cc1O
InChIInChI=1S/C9H13NO3S/c10-6-2-1-5(3-7(6)11)9(13)8(12)4-14/h1-3,8-9,11-14H,4,10H2
InChIKeyGPNQEIMQXOHPCP-UHFFFAOYSA-N
XLogP0.30
TPSA86.71 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 50.30
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-(4-amino-3-hydroxyphenyl)propane-1,2,3-triol
CID 170817629
1-(4-amino-3-hydroxyphenyl)-3-chloropropane-1,2-diol
CID 171861803
4-amino-1-(4-amino-3-hydroxyphenyl)butane-1,2-diol
CID 171881025
1-(6-aminonaphthalen-2-yl)-3-sulfanylpropane-1,2-diol
CID 170820652
2-amino-5-[(4-amino-3-hydroxyphenyl)-hydroxymethyl]phenol
CID 22289992
2-amino-4-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
CID 170820344
1-[5-(1,2-dihydroxy-3-sulfanylpropyl)-2-hydroxyphenyl]ethanone
CID 170820160
1-(4-amino-3-hydroxyphenyl)-4-azidobutane-1,2-diol
CID 171879233
1-[4-amino-3-(trifluoromethoxy)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820806
1-(3-amino-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873882
1-(6-hydroxynaphthalen-2-yl)-3-sulfanylpropane-1,2-diol
CID 170820620
1-(3-amino-1,2-benzoxazol-5-yl)-3-sulfanylpropane-1,2-diol
CID 170820084

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-hydroxyphenyl)-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-(4-amino-3-hydroxyphenyl)-3-sulfanylpropane-1,2-diol (CID 170819644) is 1-(4-amino-3-hydroxyphenyl)-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-(4-amino-3-hydroxyphenyl)-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-(4-amino-3-hydroxyphenyl)-3-sulfanylpropane-1,2-diol is Nc1ccc(C(O)C(O)CS)cc1O.
What is the InChIKey of 1-(4-amino-3-hydroxyphenyl)-3-sulfanylpropane-1,2-diol?
The InChIKey is GPNQEIMQXOHPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c10-6-2-1-5(3-7(6)11)9(13)8(12)4-14/h1-3,8-9,11-14H,4,10H2.
What are the key properties of 1-(4-amino-3-hydroxyphenyl)-3-sulfanylpropane-1,2-diol?
1-(4-amino-3-hydroxyphenyl)-3-sulfanylpropane-1,2-diol has a molecular weight of 215.27 g/mol, XLogP of 0.30, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-hydroxyphenyl)-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170819644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).