(3,5-dimethylphenyl)-(1,4-oxathian-2-yl)methanol

C13H18O2S — CID 79963902

IUPAC(3,5-dimethylphenyl)-(1,4-oxathian-2-yl)methanol
SMILESCc1cc(C)cc(C(O)C2CSCCO2)c1
InChIInChI=1S/C13H18O2S/c1-9-5-10(2)7-11(6-9)13(14)12-8-16-4-3-15-12/h5-7,12-14H,3-4,8H2,1-2H3
InChIKeyGUSBDLVEGZVEPI-UHFFFAOYSA-N
MW238.35 g/mol
LogP2.47
Rot. Bonds2

About (3,5-dimethylphenyl)-(1,4-oxathian-2-yl)methanol

(3,5-dimethylphenyl)-(1,4-oxathian-2-yl)methanol (PubChem CID 79963902) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is (3,5-dimethylphenyl)-(1,4-oxathian-2-yl)methanol.

Molecular Properties

Compound Name(3,5-dimethylphenyl)-(1,4-oxathian-2-yl)methanol
PubChem CID79963902
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name(3,5-dimethylphenyl)-(1,4-oxathian-2-yl)methanol
SMILESCc1cc(C)cc(C(O)C2CSCCO2)c1
InChIInChI=1S/C13H18O2S/c1-9-5-10(2)7-11(6-9)13(14)12-8-16-4-3-15-12/h5-7,12-14H,3-4,8H2,1-2H3
InChIKeyGUSBDLVEGZVEPI-UHFFFAOYSA-N
XLogP2.47
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3,5-dimethylphenyl)-(1,4-oxathian-2-yl)methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)-(1,4-oxathian-2-yl)methanol?
The IUPAC name of (3,5-dimethylphenyl)-(1,4-oxathian-2-yl)methanol (CID 79963902) is (3,5-dimethylphenyl)-(1,4-oxathian-2-yl)methanol.
What is the SMILES notation for (3,5-dimethylphenyl)-(1,4-oxathian-2-yl)methanol?
The canonical SMILES for (3,5-dimethylphenyl)-(1,4-oxathian-2-yl)methanol is Cc1cc(C)cc(C(O)C2CSCCO2)c1.
What is the InChIKey of (3,5-dimethylphenyl)-(1,4-oxathian-2-yl)methanol?
The InChIKey is GUSBDLVEGZVEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-9-5-10(2)7-11(6-9)13(14)12-8-16-4-3-15-12/h5-7,12-14H,3-4,8H2,1-2H3.
What are the key properties of (3,5-dimethylphenyl)-(1,4-oxathian-2-yl)methanol?
(3,5-dimethylphenyl)-(1,4-oxathian-2-yl)methanol has a molecular weight of 238.35 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl)-(1,4-oxathian-2-yl)methanol is sourced from PubChem (CID 79963902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).