2-amino-3-(4-amino-3-sulfanylphenyl)propan-1-ol

C9H14N2OS — CID 116998435

IUPAC2-amino-3-(4-amino-3-sulfanylphenyl)propan-1-ol
SMILESNc1ccc(CC(N)CO)cc1S
InChIInChI=1S/C9H14N2OS/c10-7(5-12)3-6-1-2-8(11)9(13)4-6/h1-2,4,7,12-13H,3,5,10-11H2
InChIKeyRBTKGPYXDKOQNE-UHFFFAOYSA-N
MW198.29 g/mol
LogP0.42
Rot. Bonds3

About 2-amino-3-(4-amino-3-sulfanylphenyl)propan-1-ol

2-amino-3-(4-amino-3-sulfanylphenyl)propan-1-ol (PubChem CID 116998435) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 2-amino-3-(4-amino-3-sulfanylphenyl)propan-1-ol.

Molecular Properties

Compound Name2-amino-3-(4-amino-3-sulfanylphenyl)propan-1-ol
PubChem CID116998435
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name2-amino-3-(4-amino-3-sulfanylphenyl)propan-1-ol
SMILESNc1ccc(CC(N)CO)cc1S
InChIInChI=1S/C9H14N2OS/c10-7(5-12)3-6-1-2-8(11)9(13)4-6/h1-2,4,7,12-13H,3,5,10-11H2
InChIKeyRBTKGPYXDKOQNE-UHFFFAOYSA-N
XLogP0.42
TPSA72.27 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 50.42
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

4-(2-amino-3-hydroxypropyl)benzene-1,2-diol;hydrochloride
CID 170891857
2-amino-3-(3,4-dibromophenyl)propan-1-ol;hydrochloride
CID 170893490
2-[(4-amino-3-sulfanylphenyl)methyl]butanoic acid
CID 116998456
(2S)-2-amino-3-(4-methylphenyl)propan-1-ol
CID 28804561
methyl 2-[(4-amino-3-sulfanylphenyl)methyl]-3-methylbutanoate
CID 116998464
4-[(2R)-2-amino-3-hydroxypropyl]phenol;ethane
CID 143560226
[4-[(2R)-2-amino-3-hydroxypropyl]phenyl]boronic acid
CID 101159032
(2R)-2-amino-3-(1,3-benzodioxol-5-yl)propan-1-ol
CID 28804627
2-amino-3-(1,3-benzodioxol-5-yl)propan-1-ol;hydrochloride
CID 170893090
2-amino-3-phenylpropan-1-ol;methanamine
CID 162684961
(2S)-2-amino-3-(3-bromophenyl)propan-1-ol;hydrochloride
CID 178200029
2-amino-3-(4-methoxyphenyl)propan-1-ol
CID 14412118

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-amino-3-sulfanylphenyl)propan-1-ol?
The IUPAC name of 2-amino-3-(4-amino-3-sulfanylphenyl)propan-1-ol (CID 116998435) is 2-amino-3-(4-amino-3-sulfanylphenyl)propan-1-ol.
What is the SMILES notation for 2-amino-3-(4-amino-3-sulfanylphenyl)propan-1-ol?
The canonical SMILES for 2-amino-3-(4-amino-3-sulfanylphenyl)propan-1-ol is Nc1ccc(CC(N)CO)cc1S.
What is the InChIKey of 2-amino-3-(4-amino-3-sulfanylphenyl)propan-1-ol?
The InChIKey is RBTKGPYXDKOQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c10-7(5-12)3-6-1-2-8(11)9(13)4-6/h1-2,4,7,12-13H,3,5,10-11H2.
What are the key properties of 2-amino-3-(4-amino-3-sulfanylphenyl)propan-1-ol?
2-amino-3-(4-amino-3-sulfanylphenyl)propan-1-ol has a molecular weight of 198.29 g/mol, XLogP of 0.42, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-amino-3-sulfanylphenyl)propan-1-ol is sourced from PubChem (CID 116998435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).