1-(4-methylsulfanylphenyl)propane-1,2,3-triol

C10H14O3S — CID 56669661

IUPAC1-(4-methylsulfanylphenyl)propane-1,2,3-triol
SMILESCSc1ccc(C(O)C(O)CO)cc1
InChIInChI=1S/C10H14O3S/c1-14-8-4-2-7(3-5-8)10(13)9(12)6-11/h2-5,9-13H,6H2,1H3
InChIKeyHRAAKAVULPZMNE-UHFFFAOYSA-N
MW214.29 g/mol
LogP0.80
Rot. Bonds4

About 1-(4-methylsulfanylphenyl)propane-1,2,3-triol

1-(4-methylsulfanylphenyl)propane-1,2,3-triol (PubChem CID 56669661) has the molecular formula C10H14O3S and a molecular weight of 214.29 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)propane-1,2,3-triol.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)propane-1,2,3-triol
PubChem CID56669661
Molecular FormulaC10H14O3S
Molecular Weight214.29 g/mol
Exact Mass214.07
IUPAC Name1-(4-methylsulfanylphenyl)propane-1,2,3-triol
SMILESCSc1ccc(C(O)C(O)CO)cc1
InChIInChI=1S/C10H14O3S/c1-14-8-4-2-7(3-5-8)10(13)9(12)6-11/h2-5,9-13H,6H2,1H3
InChIKeyHRAAKAVULPZMNE-UHFFFAOYSA-N
XLogP0.80
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)propane-1,2,3-triol?
The IUPAC name of 1-(4-methylsulfanylphenyl)propane-1,2,3-triol (CID 56669661) is 1-(4-methylsulfanylphenyl)propane-1,2,3-triol.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)propane-1,2,3-triol?
The canonical SMILES for 1-(4-methylsulfanylphenyl)propane-1,2,3-triol is CSc1ccc(C(O)C(O)CO)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)propane-1,2,3-triol?
The InChIKey is HRAAKAVULPZMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S/c1-14-8-4-2-7(3-5-8)10(13)9(12)6-11/h2-5,9-13H,6H2,1H3.
What are the key properties of 1-(4-methylsulfanylphenyl)propane-1,2,3-triol?
1-(4-methylsulfanylphenyl)propane-1,2,3-triol has a molecular weight of 214.29 g/mol, XLogP of 0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)propane-1,2,3-triol is sourced from PubChem (CID 56669661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).