1-(4-tert-butylphenyl)-3-sulfanylpropane-1,2-diol

C13H20O2S — CID 170820129

IUPAC1-(4-tert-butylphenyl)-3-sulfanylpropane-1,2-diol
SMILESCC(C)(C)c1ccc(C(O)C(O)CS)cc1
InChIInChI=1S/C13H20O2S/c1-13(2,3)10-6-4-9(5-7-10)12(15)11(14)8-16/h4-7,11-12,14-16H,8H2,1-3H3
InChIKeySAIAVHMJKKNRHM-UHFFFAOYSA-N
MW240.37 g/mol
LogP2.31
Rot. Bonds3

About 1-(4-tert-butylphenyl)-3-sulfanylpropane-1,2-diol

1-(4-tert-butylphenyl)-3-sulfanylpropane-1,2-diol (PubChem CID 170820129) has the molecular formula C13H20O2S and a molecular weight of 240.37 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-sulfanylpropane-1,2-diol
PubChem CID170820129
Molecular FormulaC13H20O2S
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Name1-(4-tert-butylphenyl)-3-sulfanylpropane-1,2-diol
SMILESCC(C)(C)c1ccc(C(O)C(O)CS)cc1
InChIInChI=1S/C13H20O2S/c1-13(2,3)10-6-4-9(5-7-10)12(15)11(14)8-16/h4-7,11-12,14-16H,8H2,1-3H3
InChIKeySAIAVHMJKKNRHM-UHFFFAOYSA-N
XLogP2.31
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-(4-tert-butylphenyl)-3-sulfanylpropane-1,2-diol (CID 170820129) is 1-(4-tert-butylphenyl)-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-sulfanylpropane-1,2-diol is CC(C)(C)c1ccc(C(O)C(O)CS)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-sulfanylpropane-1,2-diol?
The InChIKey is SAIAVHMJKKNRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S/c1-13(2,3)10-6-4-9(5-7-10)12(15)11(14)8-16/h4-7,11-12,14-16H,8H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-3-sulfanylpropane-1,2-diol?
1-(4-tert-butylphenyl)-3-sulfanylpropane-1,2-diol has a molecular weight of 240.37 g/mol, XLogP of 2.31, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170820129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).