1-(2,5-dimethylphenyl)-3-sulfanylpropane-1,2-diol

C11H16O2S — CID 170819432

IUPAC1-(2,5-dimethylphenyl)-3-sulfanylpropane-1,2-diol
SMILESCc1ccc(C)c(C(O)C(O)CS)c1
InChIInChI=1S/C11H16O2S/c1-7-3-4-8(2)9(5-7)11(13)10(12)6-14/h3-5,10-14H,6H2,1-2H3
InChIKeyBDKAGFCSAAWJKK-UHFFFAOYSA-N
MW212.31 g/mol
LogP1.63
Rot. Bonds3

About 1-(2,5-dimethylphenyl)-3-sulfanylpropane-1,2-diol

1-(2,5-dimethylphenyl)-3-sulfanylpropane-1,2-diol (PubChem CID 170819432) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-sulfanylpropane-1,2-diol
PubChem CID170819432
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Name1-(2,5-dimethylphenyl)-3-sulfanylpropane-1,2-diol
SMILESCc1ccc(C)c(C(O)C(O)CS)c1
InChIInChI=1S/C11H16O2S/c1-7-3-4-8(2)9(5-7)11(13)10(12)6-14/h3-5,10-14H,6H2,1-2H3
InChIKeyBDKAGFCSAAWJKK-UHFFFAOYSA-N
XLogP1.63
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-5-methylphenyl)-3-sulfanylpropane-1,2-diol
CID 170819408
1-(2,5-dimethylphenyl)butane-1,2,4-triol
CID 171871856
1-(2-methoxy-5-methylphenyl)-3-sulfanylpropane-1,2-diol
CID 170819807
1-[3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methylphenyl]ethanone
CID 170820216
1-(2,5-dimethylphenyl)-2-ethylbutan-1-ol
CID 61088457
1-(2,5-dimethylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol
CID 103310547
tert-butyl N-[3-(2,5-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831671
1-(2,5-dimethylphenyl)-2-ethoxybutan-1-ol
CID 116711234
1-(2,4-dimethylphenyl)pentane-1,2-diol
CID 103454853
1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-sulfanylpropane-1,2-diol
CID 170820912
2-(2,5-dimethylphenyl)hexan-3-ol
CID 83050609
dimethylamino-(2,5-dimethylphenyl)methanol
CID 116909513

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-sulfanylpropane-1,2-diol (CID 170819432) is 1-(2,5-dimethylphenyl)-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-sulfanylpropane-1,2-diol is Cc1ccc(C)c(C(O)C(O)CS)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-sulfanylpropane-1,2-diol?
The InChIKey is BDKAGFCSAAWJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S/c1-7-3-4-8(2)9(5-7)11(13)10(12)6-14/h3-5,10-14H,6H2,1-2H3.
What are the key properties of 1-(2,5-dimethylphenyl)-3-sulfanylpropane-1,2-diol?
1-(2,5-dimethylphenyl)-3-sulfanylpropane-1,2-diol has a molecular weight of 212.31 g/mol, XLogP of 1.63, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170819432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).