3-methylidene-3aH-cyclohepta[b]thiophene

C10H10S — CID 123397582

IUPAC3-methylidene-3aH-cyclohepta[b]thiophene
SMILESC=C1CSC2=CC=CC=CC12
InChIInChI=1S/C10H10S/c1-8-7-11-10-6-4-2-3-5-9(8)10/h2-6,9H,1,7H2
InChIKeyXIOHTCCLOKZSSP-UHFFFAOYSA-N
MW162.26 g/mol
LogP2.92
Rot. Bonds

About 3-methylidene-3aH-cyclohepta[b]thiophene

3-methylidene-3aH-cyclohepta[b]thiophene (PubChem CID 123397582) has the molecular formula C10H10S and a molecular weight of 162.26 g/mol. Its IUPAC name is 3-methylidene-3aH-cyclohepta[b]thiophene.

Molecular Properties

Compound Name3-methylidene-3aH-cyclohepta[b]thiophene
PubChem CID123397582
Molecular FormulaC10H10S
Molecular Weight162.26 g/mol
Exact Mass162.05
IUPAC Name3-methylidene-3aH-cyclohepta[b]thiophene
SMILESC=C1CSC2=CC=CC=CC12
InChIInChI=1S/C10H10S/c1-8-7-11-10-6-4-2-3-5-9(8)10/h2-6,9H,1,7H2
InChIKeyXIOHTCCLOKZSSP-UHFFFAOYSA-N
XLogP2.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.26
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylidene-3aH-cyclohepta[b]thiophene?
The IUPAC name of 3-methylidene-3aH-cyclohepta[b]thiophene (CID 123397582) is 3-methylidene-3aH-cyclohepta[b]thiophene.
What is the SMILES notation for 3-methylidene-3aH-cyclohepta[b]thiophene?
The canonical SMILES for 3-methylidene-3aH-cyclohepta[b]thiophene is C=C1CSC2=CC=CC=CC12.
What is the InChIKey of 3-methylidene-3aH-cyclohepta[b]thiophene?
The InChIKey is XIOHTCCLOKZSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10S/c1-8-7-11-10-6-4-2-3-5-9(8)10/h2-6,9H,1,7H2.
What are the key properties of 3-methylidene-3aH-cyclohepta[b]thiophene?
3-methylidene-3aH-cyclohepta[b]thiophene has a molecular weight of 162.26 g/mol, XLogP of 2.92, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-3aH-cyclohepta[b]thiophene is sourced from PubChem (CID 123397582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).