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

C11H18S — CID 59102794

IUPAC2,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophene
SMILESCC1=C(C)C2CCC(C)CC2S1
InChIInChI=1S/C11H18S/c1-7-4-5-10-8(2)9(3)12-11(10)6-7/h7,10-11H,4-6H2,1-3H3
InChIKeyDZFAYEVJGMQVFE-UHFFFAOYSA-N
MW182.33 g/mol
LogP3.83
Rot. Bonds

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

2,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophene (PubChem CID 59102794) has the molecular formula C11H18S and a molecular weight of 182.33 g/mol. Its IUPAC name is 2,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophene.

Molecular Properties

Compound Name2,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophene
PubChem CID59102794
Molecular FormulaC11H18S
Molecular Weight182.33 g/mol
Exact Mass182.11
IUPAC Name2,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophene
SMILESCC1=C(C)C2CCC(C)CC2S1
InChIInChI=1S/C11H18S/c1-7-4-5-10-8(2)9(3)12-11(10)6-7/h7,10-11H,4-6H2,1-3H3
InChIKeyDZFAYEVJGMQVFE-UHFFFAOYSA-N
XLogP3.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.33
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophene?
The IUPAC name of 2,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophene (CID 59102794) is 2,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophene.
What is the SMILES notation for 2,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophene?
The canonical SMILES for 2,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophene is CC1=C(C)C2CCC(C)CC2S1.
What is the InChIKey of 2,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophene?
The InChIKey is DZFAYEVJGMQVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18S/c1-7-4-5-10-8(2)9(3)12-11(10)6-7/h7,10-11H,4-6H2,1-3H3.
What are the key properties of 2,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophene?
2,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophene has a molecular weight of 182.33 g/mol, XLogP of 3.83, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophene is sourced from PubChem (CID 59102794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).