2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene

C10H16S — CID 143659427

IUPAC2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene
SMILESCC1=CC2CCCCCC2S1
InChIInChI=1S/C10H16S/c1-8-7-9-5-3-2-4-6-10(9)11-8/h7,9-10H,2-6H2,1H3
InChIKeyCYBIWZMGYXSWKC-UHFFFAOYSA-N
MW168.31 g/mol
LogP3.59
Rot. Bonds

About 2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene

2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene (PubChem CID 143659427) has the molecular formula C10H16S and a molecular weight of 168.31 g/mol. Its IUPAC name is 2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene.

Molecular Properties

Compound Name2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene
PubChem CID143659427
Molecular FormulaC10H16S
Molecular Weight168.31 g/mol
Exact Mass168.10
IUPAC Name2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene
SMILESCC1=CC2CCCCCC2S1
InChIInChI=1S/C10H16S/c1-8-7-9-5-3-2-4-6-10(9)11-8/h7,9-10H,2-6H2,1H3
InChIKeyCYBIWZMGYXSWKC-UHFFFAOYSA-N
XLogP3.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.31
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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3-(2-Fluoropentyl)-5-methyl-2,3-dihydrothiophene
CID 137417226
3-Butyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 13429919
5-Heptan-3-yl-2,3-dihydrothiophene
CID 100984300
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CID 129779996
(2R,3R,6R)-3-ethenyl-2-[(E)-pent-1-enyl]-6-propan-2-ylthiane
CID 134945755
3,3,12-Trimethyl-11-thiatricyclo[7.2.1.05,10]dodeca-5,9(12)-diene
CID 10036434
3,4-dimethyl-5-(2-methyloctyl)-2-[(Z)-prop-1-enyl]-2,3-dihydrothiophene
CID 70994697
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CID 89084660
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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene?
The IUPAC name of 2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene (CID 143659427) is 2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene.
What is the SMILES notation for 2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene?
The canonical SMILES for 2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene is CC1=CC2CCCCCC2S1.
What is the InChIKey of 2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene?
The InChIKey is CYBIWZMGYXSWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16S/c1-8-7-9-5-3-2-4-6-10(9)11-8/h7,9-10H,2-6H2,1H3.
What are the key properties of 2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene?
2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene has a molecular weight of 168.31 g/mol, XLogP of 3.59, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene is sourced from PubChem (CID 143659427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).