2-(3-chlorophenyl)-2-(3-methylsulfanylpropyl)propane-1,3-diol

C13H19ClO2S — CID 113474741

IUPAC2-(3-chlorophenyl)-2-(3-methylsulfanylpropyl)propane-1,3-diol
SMILESCSCCCC(CO)(CO)c1cccc(Cl)c1
InChIInChI=1S/C13H19ClO2S/c1-17-7-3-6-13(9-15,10-16)11-4-2-5-12(14)8-11/h2,4-5,8,15-16H,3,6-7,9-10H2,1H3
InChIKeyLSDYIUIJLQDCCD-UHFFFAOYSA-N
MW274.81 g/mol
LogP2.71
Rot. Bonds7

About 2-(3-chlorophenyl)-2-(3-methylsulfanylpropyl)propane-1,3-diol

2-(3-chlorophenyl)-2-(3-methylsulfanylpropyl)propane-1,3-diol (PubChem CID 113474741) has the molecular formula C13H19ClO2S and a molecular weight of 274.81 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-2-(3-methylsulfanylpropyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(3-chlorophenyl)-2-(3-methylsulfanylpropyl)propane-1,3-diol
PubChem CID113474741
Molecular FormulaC13H19ClO2S
Molecular Weight274.81 g/mol
Exact Mass274.08
IUPAC Name2-(3-chlorophenyl)-2-(3-methylsulfanylpropyl)propane-1,3-diol
SMILESCSCCCC(CO)(CO)c1cccc(Cl)c1
InChIInChI=1S/C13H19ClO2S/c1-17-7-3-6-13(9-15,10-16)11-4-2-5-12(14)8-11/h2,4-5,8,15-16H,3,6-7,9-10H2,1H3
InChIKeyLSDYIUIJLQDCCD-UHFFFAOYSA-N
XLogP2.71
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.81
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-2-(3-methylsulfanylpropyl)propane-1,3-diol?
The IUPAC name of 2-(3-chlorophenyl)-2-(3-methylsulfanylpropyl)propane-1,3-diol (CID 113474741) is 2-(3-chlorophenyl)-2-(3-methylsulfanylpropyl)propane-1,3-diol.
What is the SMILES notation for 2-(3-chlorophenyl)-2-(3-methylsulfanylpropyl)propane-1,3-diol?
The canonical SMILES for 2-(3-chlorophenyl)-2-(3-methylsulfanylpropyl)propane-1,3-diol is CSCCCC(CO)(CO)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-2-(3-methylsulfanylpropyl)propane-1,3-diol?
The InChIKey is LSDYIUIJLQDCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO2S/c1-17-7-3-6-13(9-15,10-16)11-4-2-5-12(14)8-11/h2,4-5,8,15-16H,3,6-7,9-10H2,1H3.
What are the key properties of 2-(3-chlorophenyl)-2-(3-methylsulfanylpropyl)propane-1,3-diol?
2-(3-chlorophenyl)-2-(3-methylsulfanylpropyl)propane-1,3-diol has a molecular weight of 274.81 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-2-(3-methylsulfanylpropyl)propane-1,3-diol is sourced from PubChem (CID 113474741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).