3-methyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophene

C9H14S — CID 118441345

IUPAC3-methyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophene
SMILESCC1=CSC2CCCCC12
InChIInChI=1S/C9H14S/c1-7-6-10-9-5-3-2-4-8(7)9/h6,8-9H,2-5H2,1H3
InChIKeyGPTYNHKHHLOPNX-UHFFFAOYSA-N
MW154.28 g/mol
LogP3.20
Rot. Bonds

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

3-methyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophene (PubChem CID 118441345) has the molecular formula C9H14S and a molecular weight of 154.28 g/mol. Its IUPAC name is 3-methyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophene.

Molecular Properties

Compound Name3-methyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophene
PubChem CID118441345
Molecular FormulaC9H14S
Molecular Weight154.28 g/mol
Exact Mass154.08
IUPAC Name3-methyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophene
SMILESCC1=CSC2CCCCC12
InChIInChI=1S/C9H14S/c1-7-6-10-9-5-3-2-4-8(7)9/h6,8-9H,2-5H2,1H3
InChIKeyGPTYNHKHHLOPNX-UHFFFAOYSA-N
XLogP3.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.28
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophene?
The IUPAC name of 3-methyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophene (CID 118441345) is 3-methyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophene.
What is the SMILES notation for 3-methyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophene?
The canonical SMILES for 3-methyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophene is CC1=CSC2CCCCC12.
What is the InChIKey of 3-methyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophene?
The InChIKey is GPTYNHKHHLOPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14S/c1-7-6-10-9-5-3-2-4-8(7)9/h6,8-9H,2-5H2,1H3.
What are the key properties of 3-methyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophene?
3-methyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophene has a molecular weight of 154.28 g/mol, XLogP of 3.20, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophene is sourced from PubChem (CID 118441345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).