3-(4-ethylphenyl)-4-methylthiolan-3-ol

C13H18OS — CID 130520179

IUPAC3-(4-ethylphenyl)-4-methylthiolan-3-ol
SMILESCCc1ccc(C2(O)CSCC2C)cc1
InChIInChI=1S/C13H18OS/c1-3-11-4-6-12(7-5-11)13(14)9-15-8-10(13)2/h4-7,10,14H,3,8-9H2,1-2H3
InChIKeyODCWYXYBVLDHPS-UHFFFAOYSA-N
MW222.35 g/mol
LogP2.82
Rot. Bonds2

About 3-(4-ethylphenyl)-4-methylthiolan-3-ol

3-(4-ethylphenyl)-4-methylthiolan-3-ol (PubChem CID 130520179) has the molecular formula C13H18OS and a molecular weight of 222.35 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-4-methylthiolan-3-ol.

Molecular Properties

Compound Name3-(4-ethylphenyl)-4-methylthiolan-3-ol
PubChem CID130520179
Molecular FormulaC13H18OS
Molecular Weight222.35 g/mol
Exact Mass222.11
IUPAC Name3-(4-ethylphenyl)-4-methylthiolan-3-ol
SMILESCCc1ccc(C2(O)CSCC2C)cc1
InChIInChI=1S/C13H18OS/c1-3-11-4-6-12(7-5-11)13(14)9-15-8-10(13)2/h4-7,10,14H,3,8-9H2,1-2H3
InChIKeyODCWYXYBVLDHPS-UHFFFAOYSA-N
XLogP2.82
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-4-methylthiolan-3-ol?
The IUPAC name of 3-(4-ethylphenyl)-4-methylthiolan-3-ol (CID 130520179) is 3-(4-ethylphenyl)-4-methylthiolan-3-ol.
What is the SMILES notation for 3-(4-ethylphenyl)-4-methylthiolan-3-ol?
The canonical SMILES for 3-(4-ethylphenyl)-4-methylthiolan-3-ol is CCc1ccc(C2(O)CSCC2C)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-4-methylthiolan-3-ol?
The InChIKey is ODCWYXYBVLDHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18OS/c1-3-11-4-6-12(7-5-11)13(14)9-15-8-10(13)2/h4-7,10,14H,3,8-9H2,1-2H3.
What are the key properties of 3-(4-ethylphenyl)-4-methylthiolan-3-ol?
3-(4-ethylphenyl)-4-methylthiolan-3-ol has a molecular weight of 222.35 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-4-methylthiolan-3-ol is sourced from PubChem (CID 130520179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).