3-[(3-aminophenyl)methylsulfanyl]propane-1,2-diol

C10H15NO2S — CID 79682804

IUPAC3-[(3-aminophenyl)methylsulfanyl]propane-1,2-diol
SMILESNc1cccc(CSCC(O)CO)c1
InChIInChI=1S/C10H15NO2S/c11-9-3-1-2-8(4-9)6-14-7-10(13)5-12/h1-4,10,12-13H,5-7,11H2
InChIKeyZKSLBFVWLQUZPY-UHFFFAOYSA-N
MW213.30 g/mol
LogP0.86
Rot. Bonds5

About 3-[(3-aminophenyl)methylsulfanyl]propane-1,2-diol

3-[(3-aminophenyl)methylsulfanyl]propane-1,2-diol (PubChem CID 79682804) has the molecular formula C10H15NO2S and a molecular weight of 213.30 g/mol. Its IUPAC name is 3-[(3-aminophenyl)methylsulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[(3-aminophenyl)methylsulfanyl]propane-1,2-diol
PubChem CID79682804
Molecular FormulaC10H15NO2S
Molecular Weight213.30 g/mol
Exact Mass213.08
IUPAC Name3-[(3-aminophenyl)methylsulfanyl]propane-1,2-diol
SMILESNc1cccc(CSCC(O)CO)c1
InChIInChI=1S/C10H15NO2S/c11-9-3-1-2-8(4-9)6-14-7-10(13)5-12/h1-4,10,12-13H,5-7,11H2
InChIKeyZKSLBFVWLQUZPY-UHFFFAOYSA-N
XLogP0.86
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-methylphenyl)methylsulfanyl]propane-1,2-diol
CID 79683070
3-[(3-amino-4-bromophenyl)methylsulfanyl]propane-1,2-diol
CID 115558397
3-[(3-amino-5-methoxyphenyl)methylsulfanyl]propane-1,2-diol
CID 81154694
(2S)-3-[(3,4-dichlorophenyl)methylsulfanyl]propane-1,2-diol
CID 97049217
3-[3-(3-aminophenoxy)propylsulfanyl]propane-1,2-diol
CID 79681829
3-[(6-amino-2-pyridinyl)methylsulfanyl]propane-1,2-diol
CID 79670595
[4-(2,3-dihydroxypropylsulfanylmethyl)phenyl]sulfanium
CID 143928964
3-[(4-bromophenyl)methylsulfanyl]propane-1,2-diol
CID 78912115
tert-butyl 2-[(3-aminophenyl)methylsulfanyl]acetate
CID 116686834
(2R)-2-amino-3-[(3-fluorophenyl)methylsulfanyl]propan-1-ol
CID 54404619
3-[(2,6-dimethylphenyl)methylsulfanyl]propane-1,2-diol
CID 71924619
3-(furan-3-ylmethylsulfanyl)propane-1,2-diol
CID 83171742

Frequently Asked Questions

What is the IUPAC name of 3-[(3-aminophenyl)methylsulfanyl]propane-1,2-diol?
The IUPAC name of 3-[(3-aminophenyl)methylsulfanyl]propane-1,2-diol (CID 79682804) is 3-[(3-aminophenyl)methylsulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[(3-aminophenyl)methylsulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[(3-aminophenyl)methylsulfanyl]propane-1,2-diol is Nc1cccc(CSCC(O)CO)c1.
What is the InChIKey of 3-[(3-aminophenyl)methylsulfanyl]propane-1,2-diol?
The InChIKey is ZKSLBFVWLQUZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S/c11-9-3-1-2-8(4-9)6-14-7-10(13)5-12/h1-4,10,12-13H,5-7,11H2.
What are the key properties of 3-[(3-aminophenyl)methylsulfanyl]propane-1,2-diol?
3-[(3-aminophenyl)methylsulfanyl]propane-1,2-diol has a molecular weight of 213.30 g/mol, XLogP of 0.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-aminophenyl)methylsulfanyl]propane-1,2-diol is sourced from PubChem (CID 79682804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).