(3aS,6R)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene

C10H18S — CID 59062056

IUPAC(3aS,6R)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
SMILESCC1CSC2C[C@H](C)CC[C@@H]12
InChIInChI=1S/C10H18S/c1-7-3-4-9-8(2)6-11-10(9)5-7/h7-10H,3-6H2,1-2H3/t7-,8?,9+,10?/m1/s1
InChIKeyGOGHCXFCTQQMLZ-RJQCTPFPSA-N
MW170.32 g/mol
LogP3.17
Rot. Bonds

About (3aS,6R)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene

(3aS,6R)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene (PubChem CID 59062056) has the molecular formula C10H18S and a molecular weight of 170.32 g/mol. Its IUPAC name is (3aS,6R)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene.

Molecular Properties

Compound Name(3aS,6R)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
PubChem CID59062056
Molecular FormulaC10H18S
Molecular Weight170.32 g/mol
Exact Mass170.11
IUPAC Name(3aS,6R)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
SMILESCC1CSC2C[C@H](C)CC[C@@H]12
InChIInChI=1S/C10H18S/c1-7-3-4-9-8(2)6-11-10(9)5-7/h7-10H,3-6H2,1-2H3/t7-,8?,9+,10?/m1/s1
InChIKeyGOGHCXFCTQQMLZ-RJQCTPFPSA-N
XLogP3.17
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 ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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Related Compounds

2,8-Epithio-cis-p-menthane, (+-)-
CID 109332
(1R,4R,5R)-4,7,7-Trimethyl-6-thiabicyclo[3.2.1]octane
CID 45275886
9-Methyl-6-propan-2-yl-1,4-dithiaspiro[4.5]decane
CID 12794267
Octahydrobenzothiophene
CID 567499
p-Menth-3-yl methyl sulphide
CID 12326071
Dodecahydrodibenzothiophene
CID 14440857
4,6-Dimethylperhydrodibenzothiophene
CID 86219056
4,6-Difluoro-3,7-dimethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene
CID 118136331
7-Fluoro-2-(1-fluoro-2-methylpropyl)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
CID 144922825
7-Fluoro-2-(1-fluoro-2-methylbutyl)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
CID 145271629
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

Frequently Asked Questions

What is the IUPAC name of (3aS,6R)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene?
The IUPAC name of (3aS,6R)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene (CID 59062056) is (3aS,6R)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene.
What is the SMILES notation for (3aS,6R)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene?
The canonical SMILES for (3aS,6R)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene is CC1CSC2C[C@H](C)CC[C@@H]12.
What is the InChIKey of (3aS,6R)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene?
The InChIKey is GOGHCXFCTQQMLZ-RJQCTPFPSA-N. The full InChI is InChI=1S/C10H18S/c1-7-3-4-9-8(2)6-11-10(9)5-7/h7-10H,3-6H2,1-2H3/t7-,8?,9+,10?/m1/s1.
What are the key properties of (3aS,6R)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene?
(3aS,6R)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene has a molecular weight of 170.32 g/mol, XLogP of 3.17, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene is sourced from PubChem (CID 59062056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).