5H-cyclohepta[f][1]benzothiole;ethane

C15H16S — CID 145308925

IUPAC5H-cyclohepta[f][1]benzothiole;ethane
SMILESC1=CCc2cc3ccsc3cc2C=C1.CC
InChIInChI=1S/C13H10S.C2H6/c1-2-4-10-8-12-6-7-14-13(12)9-11(10)5-3-1;1-2/h1-3,5-9H,4H2;1-2H3
InChIKeyHDGGQCQNWUQCDF-UHFFFAOYSA-N
MW228.36 g/mol
LogP5.05
Rot. Bonds

About 5H-cyclohepta[f][1]benzothiole;ethane

5H-cyclohepta[f][1]benzothiole;ethane (PubChem CID 145308925) has the molecular formula C15H16S and a molecular weight of 228.36 g/mol. Its IUPAC name is 5H-cyclohepta[f][1]benzothiole;ethane.

Molecular Properties

Compound Name5H-cyclohepta[f][1]benzothiole;ethane
PubChem CID145308925
Molecular FormulaC15H16S
Molecular Weight228.36 g/mol
Exact Mass228.10
IUPAC Name5H-cyclohepta[f][1]benzothiole;ethane
SMILESC1=CCc2cc3ccsc3cc2C=C1.CC
InChIInChI=1S/C13H10S.C2H6/c1-2-4-10-8-12-6-7-14-13(12)9-11(10)5-3-1;1-2/h1-3,5-9H,4H2;1-2H3
InChIKeyHDGGQCQNWUQCDF-UHFFFAOYSA-N
XLogP5.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500228.36
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5H-cyclohepta[f][1]benzothiole;ethane?
The IUPAC name of 5H-cyclohepta[f][1]benzothiole;ethane (CID 145308925) is 5H-cyclohepta[f][1]benzothiole;ethane.
What is the SMILES notation for 5H-cyclohepta[f][1]benzothiole;ethane?
The canonical SMILES for 5H-cyclohepta[f][1]benzothiole;ethane is C1=CCc2cc3ccsc3cc2C=C1.CC.
What is the InChIKey of 5H-cyclohepta[f][1]benzothiole;ethane?
The InChIKey is HDGGQCQNWUQCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10S.C2H6/c1-2-4-10-8-12-6-7-14-13(12)9-11(10)5-3-1;1-2/h1-3,5-9H,4H2;1-2H3.
What are the key properties of 5H-cyclohepta[f][1]benzothiole;ethane?
5H-cyclohepta[f][1]benzothiole;ethane has a molecular weight of 228.36 g/mol, XLogP of 5.05, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5H-cyclohepta[f][1]benzothiole;ethane is sourced from PubChem (CID 145308925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).