3-(3-methylsulfanylanilino)propane-1,2-diol

C10H15NO2S — CID 76891537

IUPAC3-(3-methylsulfanylanilino)propane-1,2-diol
SMILESCSc1cccc(NCC(O)CO)c1
InChIInChI=1S/C10H15NO2S/c1-14-10-4-2-3-8(5-10)11-6-9(13)7-12/h2-5,9,11-13H,6-7H2,1H3
InChIKeyPPZNWHHVCSLPMB-UHFFFAOYSA-N
MW213.30 g/mol
LogP1.17
Rot. Bonds5

About 3-(3-methylsulfanylanilino)propane-1,2-diol

3-(3-methylsulfanylanilino)propane-1,2-diol (PubChem CID 76891537) has the molecular formula C10H15NO2S and a molecular weight of 213.30 g/mol. Its IUPAC name is 3-(3-methylsulfanylanilino)propane-1,2-diol.

Molecular Properties

Compound Name3-(3-methylsulfanylanilino)propane-1,2-diol
PubChem CID76891537
Molecular FormulaC10H15NO2S
Molecular Weight213.30 g/mol
Exact Mass213.08
IUPAC Name3-(3-methylsulfanylanilino)propane-1,2-diol
SMILESCSc1cccc(NCC(O)CO)c1
InChIInChI=1S/C10H15NO2S/c1-14-10-4-2-3-8(5-10)11-6-9(13)7-12/h2-5,9,11-13H,6-7H2,1H3
InChIKeyPPZNWHHVCSLPMB-UHFFFAOYSA-N
XLogP1.17
TPSA52.49 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 ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-chloro-3-(3-methylsulfanylanilino)propan-2-ol
CID 168600816
1-methoxy-3-(3-methylsulfanylanilino)propan-2-ol
CID 63928358
3-(3-methylanilino)propane-1,2-diol
CID 3016394
N-(2-ethylbutyl)-3-methylsulfanylaniline
CID 29289769
1-(furan-2-yl)-2-(3-methylsulfanylanilino)ethanol
CID 55025056
1-(2-chlorophenyl)-2-(3-methylsulfanylanilino)ethanol
CID 60898393
N-methyl-2-(3-methylsulfanylanilino)acetamide
CID 28568297
3-[3-(2,5-dimethylpyrrol-1-yl)anilino]propane-1,2-diol
CID 168593844
[3-(2,3-dihydroxypropylamino)phenyl]urea
CID 23202913
2,3-dimethyl-1-(3-methylsulfanylanilino)butan-2-ol
CID 114492485
3-[3-(2-methylphenyl)anilino]propane-1,2-diol
CID 168596529
3-(3,4-dimethylanilino)propane-1,2-diol
CID 76891516

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfanylanilino)propane-1,2-diol?
The IUPAC name of 3-(3-methylsulfanylanilino)propane-1,2-diol (CID 76891537) is 3-(3-methylsulfanylanilino)propane-1,2-diol.
What is the SMILES notation for 3-(3-methylsulfanylanilino)propane-1,2-diol?
The canonical SMILES for 3-(3-methylsulfanylanilino)propane-1,2-diol is CSc1cccc(NCC(O)CO)c1.
What is the InChIKey of 3-(3-methylsulfanylanilino)propane-1,2-diol?
The InChIKey is PPZNWHHVCSLPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S/c1-14-10-4-2-3-8(5-10)11-6-9(13)7-12/h2-5,9,11-13H,6-7H2,1H3.
What are the key properties of 3-(3-methylsulfanylanilino)propane-1,2-diol?
3-(3-methylsulfanylanilino)propane-1,2-diol has a molecular weight of 213.30 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfanylanilino)propane-1,2-diol is sourced from PubChem (CID 76891537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).