3,7,7-trimethyl-3a,4,5,6,8,8a-hexahydrocyclohepta[b]thiophene

C12H20S — CID 143040510

IUPAC3,7,7-trimethyl-3a,4,5,6,8,8a-hexahydrocyclohepta[b]thiophene
SMILESCC1=CSC2CC(C)(C)CCCC12
InChIInChI=1S/C12H20S/c1-9-8-13-11-7-12(2,3)6-4-5-10(9)11/h8,10-11H,4-7H2,1-3H3
InChIKeyOVAZNTVKAOESLA-UHFFFAOYSA-N
MW196.36 g/mol
LogP4.22
Rot. Bonds

About 3,7,7-trimethyl-3a,4,5,6,8,8a-hexahydrocyclohepta[b]thiophene

3,7,7-trimethyl-3a,4,5,6,8,8a-hexahydrocyclohepta[b]thiophene (PubChem CID 143040510) has the molecular formula C12H20S and a molecular weight of 196.36 g/mol. Its IUPAC name is 3,7,7-trimethyl-3a,4,5,6,8,8a-hexahydrocyclohepta[b]thiophene.

Molecular Properties

Compound Name3,7,7-trimethyl-3a,4,5,6,8,8a-hexahydrocyclohepta[b]thiophene
PubChem CID143040510
Molecular FormulaC12H20S
Molecular Weight196.36 g/mol
Exact Mass196.13
IUPAC Name3,7,7-trimethyl-3a,4,5,6,8,8a-hexahydrocyclohepta[b]thiophene
SMILESCC1=CSC2CC(C)(C)CCCC12
InChIInChI=1S/C12H20S/c1-9-8-13-11-7-12(2,3)6-4-5-10(9)11/h8,10-11H,4-7H2,1-3H3
InChIKeyOVAZNTVKAOESLA-UHFFFAOYSA-N
XLogP4.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.36
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,7,7-trimethyl-3a,4,5,6,8,8a-hexahydrocyclohepta[b]thiophene?
The IUPAC name of 3,7,7-trimethyl-3a,4,5,6,8,8a-hexahydrocyclohepta[b]thiophene (CID 143040510) is 3,7,7-trimethyl-3a,4,5,6,8,8a-hexahydrocyclohepta[b]thiophene.
What is the SMILES notation for 3,7,7-trimethyl-3a,4,5,6,8,8a-hexahydrocyclohepta[b]thiophene?
The canonical SMILES for 3,7,7-trimethyl-3a,4,5,6,8,8a-hexahydrocyclohepta[b]thiophene is CC1=CSC2CC(C)(C)CCCC12.
What is the InChIKey of 3,7,7-trimethyl-3a,4,5,6,8,8a-hexahydrocyclohepta[b]thiophene?
The InChIKey is OVAZNTVKAOESLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20S/c1-9-8-13-11-7-12(2,3)6-4-5-10(9)11/h8,10-11H,4-7H2,1-3H3.
What are the key properties of 3,7,7-trimethyl-3a,4,5,6,8,8a-hexahydrocyclohepta[b]thiophene?
3,7,7-trimethyl-3a,4,5,6,8,8a-hexahydrocyclohepta[b]thiophene has a molecular weight of 196.36 g/mol, XLogP of 4.22, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,7-trimethyl-3a,4,5,6,8,8a-hexahydrocyclohepta[b]thiophene is sourced from PubChem (CID 143040510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).