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

C10H18S — CID 22950275

IUPAC1,3-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene
SMILESCC1SC(C)C2CCCCC12
InChIInChI=1S/C10H18S/c1-7-9-5-3-4-6-10(9)8(2)11-7/h7-10H,3-6H2,1-2H3
InChIKeyBZRAPYDGFQNXCH-UHFFFAOYSA-N
MW170.32 g/mol
LogP3.32
Rot. Bonds

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

1,3-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene (PubChem CID 22950275) has the molecular formula C10H18S and a molecular weight of 170.32 g/mol. Its IUPAC name is 1,3-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene.

Molecular Properties

Compound Name1,3-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene
PubChem CID22950275
Molecular FormulaC10H18S
Molecular Weight170.32 g/mol
Exact Mass170.11
IUPAC Name1,3-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene
SMILESCC1SC(C)C2CCCCC12
InChIInChI=1S/C10H18S/c1-7-9-5-3-4-6-10(9)8(2)11-7/h7-10H,3-6H2,1-2H3
InChIKeyBZRAPYDGFQNXCH-UHFFFAOYSA-N
XLogP3.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.32
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1,3-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3,3a,4,5,6,7,7a-Octahydro-2-benzothiophene
CID 565574
Octahydrobenzothiophene
CID 567499
Dodecahydrodibenzothiophene
CID 14440857
4,6-Dimethylperhydrodibenzothiophene
CID 86219056
Benzo[b]thiophene, octahydro-2-methyl (2alpha, 3abeta, 7abeta)-
CID 535099
2-Methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-2-ium
CID 5256278
Benzo[c]thiophene, octahydro-, cis-
CID 12602744
2-Iodo-2-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene
CID 13032528
2-Methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-2-ium iodide
CID 176443603
5-Fluoro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
CID 44558396
8-Thiabicyclo[4.3.0]nonane S-oxide
CID 565415
7-Methyl-trans-8-thiabicyclo[4.3.0]nonane
CID 573235

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene?
The IUPAC name of 1,3-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene (CID 22950275) is 1,3-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene.
What is the SMILES notation for 1,3-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene?
The canonical SMILES for 1,3-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene is CC1SC(C)C2CCCCC12.
What is the InChIKey of 1,3-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene?
The InChIKey is BZRAPYDGFQNXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18S/c1-7-9-5-3-4-6-10(9)8(2)11-7/h7-10H,3-6H2,1-2H3.
What are the key properties of 1,3-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene?
1,3-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene has a molecular weight of 170.32 g/mol, XLogP of 3.32, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene is sourced from PubChem (CID 22950275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).