2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene

C9H16S — CID 535099

IUPAC2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
SMILESCC1CC2CCCCC2S1
InChIInChI=1S/C9H16S/c1-7-6-8-4-2-3-5-9(8)10-7/h7-9H,2-6H2,1H3
InChIKeyIQKYWZSIDCNICZ-UHFFFAOYSA-N
MW156.29 g/mol
LogP3.07
Rot. Bonds

About 2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene

2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene (PubChem CID 535099) has the molecular formula C9H16S and a molecular weight of 156.29 g/mol. Its IUPAC name is 2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene.

Molecular Properties

Compound Name2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
PubChem CID535099
Molecular FormulaC9H16S
Molecular Weight156.29 g/mol
Exact Mass156.10
IUPAC Name2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
SMILESCC1CC2CCCCC2S1
InChIInChI=1S/C9H16S/c1-7-6-8-4-2-3-5-9(8)10-7/h7-9H,2-6H2,1H3
InChIKeyIQKYWZSIDCNICZ-UHFFFAOYSA-N
XLogP3.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.29
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene?
The IUPAC name of 2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene (CID 535099) is 2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene.
What is the SMILES notation for 2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene?
The canonical SMILES for 2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene is CC1CC2CCCCC2S1.
What is the InChIKey of 2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene?
The InChIKey is IQKYWZSIDCNICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16S/c1-7-6-8-4-2-3-5-9(8)10-7/h7-9H,2-6H2,1H3.
What are the key properties of 2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene?
2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene has a molecular weight of 156.29 g/mol, XLogP of 3.07, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene is sourced from PubChem (CID 535099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).