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

C14H26S — CID 22095284

IUPAC1,3,4,5,6,7-hexamethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene
SMILESCC1SC(C)C2C(C)C(C)C(C)C(C)C12
InChIInChI=1S/C14H26S/c1-7-8(2)10(4)14-12(6)15-11(5)13(14)9(7)3/h7-14H,1-6H3
InChIKeyVLOHAOBSAIDYJZ-UHFFFAOYSA-N
MW226.43 g/mol
LogP4.30
Rot. Bonds

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

1,3,4,5,6,7-hexamethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene (PubChem CID 22095284) has the molecular formula C14H26S and a molecular weight of 226.43 g/mol. Its IUPAC name is 1,3,4,5,6,7-hexamethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene.

Molecular Properties

Compound Name1,3,4,5,6,7-hexamethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene
PubChem CID22095284
Molecular FormulaC14H26S
Molecular Weight226.43 g/mol
Exact Mass226.18
IUPAC Name1,3,4,5,6,7-hexamethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene
SMILESCC1SC(C)C2C(C)C(C)C(C)C(C)C12
InChIInChI=1S/C14H26S/c1-7-8(2)10(4)14-12(6)15-11(5)13(14)9(7)3/h7-14H,1-6H3
InChIKeyVLOHAOBSAIDYJZ-UHFFFAOYSA-N
XLogP4.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.43
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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Related Compounds

1,3,3a,4,5,6,7,7a-Octahydro-2-benzothiophene
CID 565574
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
7-Methyl-trans-8-thiabicyclo[4.3.0]nonane
CID 573235
2-Propyloctahydro-1-benzothiophene
CID 587940
8-n-Hexyl-cis-7-thiabicyclo[4.3.0]nonane
CID 588058
4,7-Ethanobenzo[c]thiophene, octahydro-, cis-
CID 597731
3-Cyclohexylthiolane
CID 598361

Frequently Asked Questions

What is the IUPAC name of 1,3,4,5,6,7-hexamethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene?
The IUPAC name of 1,3,4,5,6,7-hexamethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene (CID 22095284) is 1,3,4,5,6,7-hexamethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene.
What is the SMILES notation for 1,3,4,5,6,7-hexamethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene?
The canonical SMILES for 1,3,4,5,6,7-hexamethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene is CC1SC(C)C2C(C)C(C)C(C)C(C)C12.
What is the InChIKey of 1,3,4,5,6,7-hexamethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene?
The InChIKey is VLOHAOBSAIDYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26S/c1-7-8(2)10(4)14-12(6)15-11(5)13(14)9(7)3/h7-14H,1-6H3.
What are the key properties of 1,3,4,5,6,7-hexamethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene?
1,3,4,5,6,7-hexamethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene has a molecular weight of 226.43 g/mol, XLogP of 4.30, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,5,6,7-hexamethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene is sourced from PubChem (CID 22095284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).