3-bromo-2-methyl-8-methylidene-4,5,6,7-tetrahydrocyclohepta[b]thiophene

C11H13BrS — CID 138977428

IUPAC3-bromo-2-methyl-8-methylidene-4,5,6,7-tetrahydrocyclohepta[b]thiophene
SMILESC=C1CCCCc2c1sc(C)c2Br
InChIInChI=1S/C11H13BrS/c1-7-5-3-4-6-9-10(12)8(2)13-11(7)9/h1,3-6H2,2H3
InChIKeyCKYDTDGSRMSESO-UHFFFAOYSA-N
MW257.20 g/mol
LogP4.56
Rot. Bonds

About 3-bromo-2-methyl-8-methylidene-4,5,6,7-tetrahydrocyclohepta[b]thiophene

3-bromo-2-methyl-8-methylidene-4,5,6,7-tetrahydrocyclohepta[b]thiophene (PubChem CID 138977428) has the molecular formula C11H13BrS and a molecular weight of 257.20 g/mol. Its IUPAC name is 3-bromo-2-methyl-8-methylidene-4,5,6,7-tetrahydrocyclohepta[b]thiophene.

Molecular Properties

Compound Name3-bromo-2-methyl-8-methylidene-4,5,6,7-tetrahydrocyclohepta[b]thiophene
PubChem CID138977428
Molecular FormulaC11H13BrS
Molecular Weight257.20 g/mol
Exact Mass255.99
IUPAC Name3-bromo-2-methyl-8-methylidene-4,5,6,7-tetrahydrocyclohepta[b]thiophene
SMILESC=C1CCCCc2c1sc(C)c2Br
InChIInChI=1S/C11H13BrS/c1-7-5-3-4-6-9-10(12)8(2)13-11(7)9/h1,3-6H2,2H3
InChIKeyCKYDTDGSRMSESO-UHFFFAOYSA-N
XLogP4.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.20
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-8-methylidene-4,5,6,7-tetrahydrocyclohepta[b]thiophene?
The IUPAC name of 3-bromo-2-methyl-8-methylidene-4,5,6,7-tetrahydrocyclohepta[b]thiophene (CID 138977428) is 3-bromo-2-methyl-8-methylidene-4,5,6,7-tetrahydrocyclohepta[b]thiophene.
What is the SMILES notation for 3-bromo-2-methyl-8-methylidene-4,5,6,7-tetrahydrocyclohepta[b]thiophene?
The canonical SMILES for 3-bromo-2-methyl-8-methylidene-4,5,6,7-tetrahydrocyclohepta[b]thiophene is C=C1CCCCc2c1sc(C)c2Br.
What is the InChIKey of 3-bromo-2-methyl-8-methylidene-4,5,6,7-tetrahydrocyclohepta[b]thiophene?
The InChIKey is CKYDTDGSRMSESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrS/c1-7-5-3-4-6-9-10(12)8(2)13-11(7)9/h1,3-6H2,2H3.
What are the key properties of 3-bromo-2-methyl-8-methylidene-4,5,6,7-tetrahydrocyclohepta[b]thiophene?
3-bromo-2-methyl-8-methylidene-4,5,6,7-tetrahydrocyclohepta[b]thiophene has a molecular weight of 257.20 g/mol, XLogP of 4.56, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methyl-8-methylidene-4,5,6,7-tetrahydrocyclohepta[b]thiophene is sourced from PubChem (CID 138977428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).