3-methylsulfanyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaen-4-ol

C13H10O2S — CID 56613040

IUPAC3-methylsulfanyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaen-4-ol
SMILESCSC1=C(O)c2cccc3cccc(c23)O1
InChIInChI=1S/C13H10O2S/c1-16-13-12(14)9-6-2-4-8-5-3-7-10(15-13)11(8)9/h2-7,14H,1H3
InChIKeyKTFDNEFZOZWJBZ-UHFFFAOYSA-N
MW230.29 g/mol
LogP3.78
Rot. Bonds1

About 3-methylsulfanyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaen-4-ol

3-methylsulfanyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaen-4-ol (PubChem CID 56613040) has the molecular formula C13H10O2S and a molecular weight of 230.29 g/mol. Its IUPAC name is 3-methylsulfanyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaen-4-ol.

Molecular Properties

Compound Name3-methylsulfanyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaen-4-ol
PubChem CID56613040
Molecular FormulaC13H10O2S
Molecular Weight230.29 g/mol
Exact Mass230.04
IUPAC Name3-methylsulfanyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaen-4-ol
SMILESCSC1=C(O)c2cccc3cccc(c23)O1
InChIInChI=1S/C13H10O2S/c1-16-13-12(14)9-6-2-4-8-5-3-7-10(15-13)11(8)9/h2-7,14H,1H3
InChIKeyKTFDNEFZOZWJBZ-UHFFFAOYSA-N
XLogP3.78
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-methylsulfanyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaen-4-ol 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-methylsulfanyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaen-4-ol?
The IUPAC name of 3-methylsulfanyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaen-4-ol (CID 56613040) is 3-methylsulfanyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaen-4-ol.
What is the SMILES notation for 3-methylsulfanyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaen-4-ol?
The canonical SMILES for 3-methylsulfanyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaen-4-ol is CSC1=C(O)c2cccc3cccc(c23)O1.
What is the InChIKey of 3-methylsulfanyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaen-4-ol?
The InChIKey is KTFDNEFZOZWJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O2S/c1-16-13-12(14)9-6-2-4-8-5-3-7-10(15-13)11(8)9/h2-7,14H,1H3.
What are the key properties of 3-methylsulfanyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaen-4-ol?
3-methylsulfanyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaen-4-ol has a molecular weight of 230.29 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaen-4-ol is sourced from PubChem (CID 56613040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).