3,6-dimethyl-2,3,4,5-tetrahydro-1-benzothiophene;ethane

C14H26S — CID 144672166

IUPAC3,6-dimethyl-2,3,4,5-tetrahydro-1-benzothiophene;ethane
SMILESCC.CC.CC1=CC2=C(CC1)C(C)CS2
InChIInChI=1S/C10H14S.2C2H6/c1-7-3-4-9-8(2)6-11-10(9)5-7;2*1-2/h5,8H,3-4,6H2,1-2H3;2*1-2H3
InChIKeyMAUZXZATTQKZCI-UHFFFAOYSA-N
MW226.43 g/mol
LogP5.42
Rot. Bonds

About 3,6-dimethyl-2,3,4,5-tetrahydro-1-benzothiophene;ethane

3,6-dimethyl-2,3,4,5-tetrahydro-1-benzothiophene;ethane (PubChem CID 144672166) has the molecular formula C14H26S and a molecular weight of 226.43 g/mol. Its IUPAC name is 3,6-dimethyl-2,3,4,5-tetrahydro-1-benzothiophene;ethane.

Molecular Properties

Compound Name3,6-dimethyl-2,3,4,5-tetrahydro-1-benzothiophene;ethane
PubChem CID144672166
Molecular FormulaC14H26S
Molecular Weight226.43 g/mol
Exact Mass226.18
IUPAC Name3,6-dimethyl-2,3,4,5-tetrahydro-1-benzothiophene;ethane
SMILESCC.CC.CC1=CC2=C(CC1)C(C)CS2
InChIInChI=1S/C10H14S.2C2H6/c1-7-3-4-9-8(2)6-11-10(9)5-7;2*1-2/h5,8H,3-4,6H2,1-2H3;2*1-2H3
InChIKeyMAUZXZATTQKZCI-UHFFFAOYSA-N
XLogP5.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500226.43
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3,6-dimethyl-2,3,4,5-tetrahydro-1-benzothiophene;ethane 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

(2E,6E,10S,11R)-3,7,13-trimethyl-10-propan-2-yl-15-thiabicyclo[9.3.1]pentadeca-1(14),2,6,12-tetraene
CID 71727208
4,7,7-Trimethyl-6-thiabicyclo[3.2.1]oct-3-ene
CID 110922
Methyl(2-(4-methylcyclohex-3-en-1-yl)propyl)sulfane
CID 134128395
1-(1-Pentylsulfanylethenyl)cyclohexene
CID 46909681
5-Cyclohexyl-2-methyl-2,3-dihydrothiophene
CID 68347668
3,5-Difluoro-2-methyl-1-(2-methyl-3-methylsulfanylpropyl)cyclohexa-1,3-diene
CID 123848012
3-(2-Fluoropentyl)-5-methyl-2,3-dihydrothiophene
CID 137417226
5-(2-Fluorocyclohex-2-en-1-yl)-3-methylidenethiophene
CID 170191373
4-Ethyl-6-methyl-hexahydrodibenzothiophene
CID 129688281
4,6-Dimethylhexahydrodibenzothiophene
CID 129777747
4-ethenyl-2-propan-2-yl-3,6-dihydro-2H-thiopyran
CID 134945345
5-Butyl-6-methylsulfanylcyclohexa-1,3-diene
CID 18977813

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2,3,4,5-tetrahydro-1-benzothiophene;ethane?
The IUPAC name of 3,6-dimethyl-2,3,4,5-tetrahydro-1-benzothiophene;ethane (CID 144672166) is 3,6-dimethyl-2,3,4,5-tetrahydro-1-benzothiophene;ethane.
What is the SMILES notation for 3,6-dimethyl-2,3,4,5-tetrahydro-1-benzothiophene;ethane?
The canonical SMILES for 3,6-dimethyl-2,3,4,5-tetrahydro-1-benzothiophene;ethane is CC.CC.CC1=CC2=C(CC1)C(C)CS2.
What is the InChIKey of 3,6-dimethyl-2,3,4,5-tetrahydro-1-benzothiophene;ethane?
The InChIKey is MAUZXZATTQKZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14S.2C2H6/c1-7-3-4-9-8(2)6-11-10(9)5-7;2*1-2/h5,8H,3-4,6H2,1-2H3;2*1-2H3.
What are the key properties of 3,6-dimethyl-2,3,4,5-tetrahydro-1-benzothiophene;ethane?
3,6-dimethyl-2,3,4,5-tetrahydro-1-benzothiophene;ethane has a molecular weight of 226.43 g/mol, XLogP of 5.42, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2,3,4,5-tetrahydro-1-benzothiophene;ethane is sourced from PubChem (CID 144672166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).