1-[2-(aminomethyl)phenyl]-3-sulfanylpropane-1,2-diol

C10H15NO2S — CID 170819603

IUPAC1-[2-(aminomethyl)phenyl]-3-sulfanylpropane-1,2-diol
SMILESNCc1ccccc1C(O)C(O)CS
InChIInChI=1S/C10H15NO2S/c11-5-7-3-1-2-4-8(7)10(13)9(12)6-14/h1-4,9-10,12-14H,5-6,11H2
InChIKeyCBRBSNUKLGVHOI-UHFFFAOYSA-N
MW213.30 g/mol
LogP0.47
Rot. Bonds4

About 1-[2-(aminomethyl)phenyl]-3-sulfanylpropane-1,2-diol

1-[2-(aminomethyl)phenyl]-3-sulfanylpropane-1,2-diol (PubChem CID 170819603) has the molecular formula C10H15NO2S and a molecular weight of 213.30 g/mol. Its IUPAC name is 1-[2-(aminomethyl)phenyl]-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-[2-(aminomethyl)phenyl]-3-sulfanylpropane-1,2-diol
PubChem CID170819603
Molecular FormulaC10H15NO2S
Molecular Weight213.30 g/mol
Exact Mass213.08
IUPAC Name1-[2-(aminomethyl)phenyl]-3-sulfanylpropane-1,2-diol
SMILESNCc1ccccc1C(O)C(O)CS
InChIInChI=1S/C10H15NO2S/c11-5-7-3-1-2-4-8(7)10(13)9(12)6-14/h1-4,9-10,12-14H,5-6,11H2
InChIKeyCBRBSNUKLGVHOI-UHFFFAOYSA-N
XLogP0.47
TPSA66.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-[2-(aminomethyl)phenyl]propan-1-ol
CID 174502145
3-[2-(aminomethyl)phenyl]-2,3-dihydroxypropanamide
CID 171867891
1-[2-(2-aminoethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171874150
1-[2-fluoro-3-(hydroxymethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170819789
1-[2,6-di(propan-2-yl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820724
methyl (2R,3S)-3-[2-(aminomethyl)phenyl]-2,3-dihydroxypropanoate
CID 150198821
1-(5-aminonaphthalen-1-yl)-3-sulfanylpropane-1,2-diol
CID 170820650
[2-(difluoromethyl)phenyl]methanamine
CID 71306246
(2-propan-2-ylphenyl)methanamine
CID 15040708
2-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]acetic acid
CID 171874401
1-(2-anilinophenyl)-3-sulfanylpropane-1,2-diol
CID 170820856
1-(3-hydroxy-2-methylphenyl)-3-sulfanylpropane-1,2-diol
CID 170819508

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)phenyl]-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-[2-(aminomethyl)phenyl]-3-sulfanylpropane-1,2-diol (CID 170819603) is 1-[2-(aminomethyl)phenyl]-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-[2-(aminomethyl)phenyl]-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-[2-(aminomethyl)phenyl]-3-sulfanylpropane-1,2-diol is NCc1ccccc1C(O)C(O)CS.
What is the InChIKey of 1-[2-(aminomethyl)phenyl]-3-sulfanylpropane-1,2-diol?
The InChIKey is CBRBSNUKLGVHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S/c11-5-7-3-1-2-4-8(7)10(13)9(12)6-14/h1-4,9-10,12-14H,5-6,11H2.
What are the key properties of 1-[2-(aminomethyl)phenyl]-3-sulfanylpropane-1,2-diol?
1-[2-(aminomethyl)phenyl]-3-sulfanylpropane-1,2-diol has a molecular weight of 213.30 g/mol, XLogP of 0.47, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)phenyl]-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170819603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).