1,3-dimethyl-1,4,5,6,7,7a-hexahydro-2-benzothiophene

C10H16S — CID 134526742

IUPAC1,3-dimethyl-1,4,5,6,7,7a-hexahydro-2-benzothiophene
SMILESCC1=C2CCCCC2C(C)S1
InChIInChI=1S/C10H16S/c1-7-9-5-3-4-6-10(9)8(2)11-7/h7,9H,3-6H2,1-2H3
InChIKeyAFZJCZITVBXVKC-UHFFFAOYSA-N
MW168.31 g/mol
LogP3.59
Rot. Bonds

About 1,3-dimethyl-1,4,5,6,7,7a-hexahydro-2-benzothiophene

1,3-dimethyl-1,4,5,6,7,7a-hexahydro-2-benzothiophene (PubChem CID 134526742) has the molecular formula C10H16S and a molecular weight of 168.31 g/mol. Its IUPAC name is 1,3-dimethyl-1,4,5,6,7,7a-hexahydro-2-benzothiophene.

Molecular Properties

Compound Name1,3-dimethyl-1,4,5,6,7,7a-hexahydro-2-benzothiophene
PubChem CID134526742
Molecular FormulaC10H16S
Molecular Weight168.31 g/mol
Exact Mass168.10
IUPAC Name1,3-dimethyl-1,4,5,6,7,7a-hexahydro-2-benzothiophene
SMILESCC1=C2CCCCC2C(C)S1
InChIInChI=1S/C10H16S/c1-7-9-5-3-4-6-10(9)8(2)11-7/h7,9H,3-6H2,1-2H3
InChIKeyAFZJCZITVBXVKC-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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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-1,4,5,6,7,7a-hexahydro-2-benzothiophene?
The IUPAC name of 1,3-dimethyl-1,4,5,6,7,7a-hexahydro-2-benzothiophene (CID 134526742) is 1,3-dimethyl-1,4,5,6,7,7a-hexahydro-2-benzothiophene.
What is the SMILES notation for 1,3-dimethyl-1,4,5,6,7,7a-hexahydro-2-benzothiophene?
The canonical SMILES for 1,3-dimethyl-1,4,5,6,7,7a-hexahydro-2-benzothiophene is CC1=C2CCCCC2C(C)S1.
What is the InChIKey of 1,3-dimethyl-1,4,5,6,7,7a-hexahydro-2-benzothiophene?
The InChIKey is AFZJCZITVBXVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16S/c1-7-9-5-3-4-6-10(9)8(2)11-7/h7,9H,3-6H2,1-2H3.
What are the key properties of 1,3-dimethyl-1,4,5,6,7,7a-hexahydro-2-benzothiophene?
1,3-dimethyl-1,4,5,6,7,7a-hexahydro-2-benzothiophene 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 1,3-dimethyl-1,4,5,6,7,7a-hexahydro-2-benzothiophene is sourced from PubChem (CID 134526742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).