1-(4-methylphenyl)sulfanylethane-1,2-diol

C9H12O2S — CID 71411750

IUPAC1-(4-methylphenyl)sulfanylethane-1,2-diol
SMILESCc1ccc(SC(O)CO)cc1
InChIInChI=1S/C9H12O2S/c1-7-2-4-8(5-3-7)12-9(11)6-10/h2-5,9-11H,6H2,1H3
InChIKeyPRFDLORCPJTIPK-UHFFFAOYSA-N
MW184.26 g/mol
LogP1.40
Rot. Bonds3

About 1-(4-methylphenyl)sulfanylethane-1,2-diol

1-(4-methylphenyl)sulfanylethane-1,2-diol (PubChem CID 71411750) has the molecular formula C9H12O2S and a molecular weight of 184.26 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfanylethane-1,2-diol.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfanylethane-1,2-diol
PubChem CID71411750
Molecular FormulaC9H12O2S
Molecular Weight184.26 g/mol
Exact Mass184.06
IUPAC Name1-(4-methylphenyl)sulfanylethane-1,2-diol
SMILESCc1ccc(SC(O)CO)cc1
InChIInChI=1S/C9H12O2S/c1-7-2-4-8(5-3-7)12-9(11)6-10/h2-5,9-11H,6H2,1H3
InChIKeyPRFDLORCPJTIPK-UHFFFAOYSA-N
XLogP1.40
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfanylethane-1,2-diol?
The IUPAC name of 1-(4-methylphenyl)sulfanylethane-1,2-diol (CID 71411750) is 1-(4-methylphenyl)sulfanylethane-1,2-diol.
What is the SMILES notation for 1-(4-methylphenyl)sulfanylethane-1,2-diol?
The canonical SMILES for 1-(4-methylphenyl)sulfanylethane-1,2-diol is Cc1ccc(SC(O)CO)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfanylethane-1,2-diol?
The InChIKey is PRFDLORCPJTIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S/c1-7-2-4-8(5-3-7)12-9(11)6-10/h2-5,9-11H,6H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfanylethane-1,2-diol?
1-(4-methylphenyl)sulfanylethane-1,2-diol has a molecular weight of 184.26 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfanylethane-1,2-diol is sourced from PubChem (CID 71411750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).