1-(3-hydroxy-2-methylphenyl)-3-sulfanylpropane-1,2-diol

C10H14O3S — CID 170819508

IUPAC1-(3-hydroxy-2-methylphenyl)-3-sulfanylpropane-1,2-diol
SMILESCc1c(O)cccc1C(O)C(O)CS
InChIInChI=1S/C10H14O3S/c1-6-7(3-2-4-8(6)11)10(13)9(12)5-14/h2-4,9-14H,5H2,1H3
InChIKeyYVHIDTOYOANJMX-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.02
Rot. Bonds3

About 1-(3-hydroxy-2-methylphenyl)-3-sulfanylpropane-1,2-diol

1-(3-hydroxy-2-methylphenyl)-3-sulfanylpropane-1,2-diol (PubChem CID 170819508) has the molecular formula C10H14O3S and a molecular weight of 214.29 g/mol. Its IUPAC name is 1-(3-hydroxy-2-methylphenyl)-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-(3-hydroxy-2-methylphenyl)-3-sulfanylpropane-1,2-diol
PubChem CID170819508
Molecular FormulaC10H14O3S
Molecular Weight214.29 g/mol
Exact Mass214.07
IUPAC Name1-(3-hydroxy-2-methylphenyl)-3-sulfanylpropane-1,2-diol
SMILESCc1c(O)cccc1C(O)C(O)CS
InChIInChI=1S/C10H14O3S/c1-6-7(3-2-4-8(6)11)10(13)9(12)5-14/h2-4,9-14H,5H2,1H3
InChIKeyYVHIDTOYOANJMX-UHFFFAOYSA-N
XLogP1.02
TPSA60.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.02
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

1-(3-hydroxy-2-methylphenyl)-4-sulfanylbutane-1,2-diol
CID 171873724
1-[2,6-di(propan-2-yl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820724
1-(5-aminonaphthalen-1-yl)-3-sulfanylpropane-1,2-diol
CID 170820650
1-[2-fluoro-3-(hydroxymethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170819789
1-[2-(aminomethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170819603
1-(2,5-dimethylphenyl)-3-sulfanylpropane-1,2-diol
CID 170819432
1-(2-methoxy-5-methylphenyl)-3-sulfanylpropane-1,2-diol
CID 170819807
3-chloro-1-(3-chloro-2-methylphenyl)propane-1,2-diol
CID 171861580
3-[(1R,2R)-1-amino-2-hydroxypropyl]-2-methylphenol
CID 130792014
2-amino-6-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
CID 170820348
1-(1-hydroxynaphthalen-2-yl)-3-sulfanylpropane-1,2-diol
CID 170820617
4-(2,3-dimethylphenyl)-3,4-dihydroxybutanoic acid
CID 171877230

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2-methylphenyl)-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-(3-hydroxy-2-methylphenyl)-3-sulfanylpropane-1,2-diol (CID 170819508) is 1-(3-hydroxy-2-methylphenyl)-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-(3-hydroxy-2-methylphenyl)-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-(3-hydroxy-2-methylphenyl)-3-sulfanylpropane-1,2-diol is Cc1c(O)cccc1C(O)C(O)CS.
What is the InChIKey of 1-(3-hydroxy-2-methylphenyl)-3-sulfanylpropane-1,2-diol?
The InChIKey is YVHIDTOYOANJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S/c1-6-7(3-2-4-8(6)11)10(13)9(12)5-14/h2-4,9-14H,5H2,1H3.
What are the key properties of 1-(3-hydroxy-2-methylphenyl)-3-sulfanylpropane-1,2-diol?
1-(3-hydroxy-2-methylphenyl)-3-sulfanylpropane-1,2-diol has a molecular weight of 214.29 g/mol, XLogP of 1.02, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2-methylphenyl)-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170819508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).