(3aS)-3a,5-dimethyl-4H-1-benzothiophene

C10H12S — CID 66806720

IUPAC(3aS)-3a,5-dimethyl-4H-1-benzothiophene
SMILESCC1=CC=C2SC=C[C@]2(C)C1
InChIInChI=1S/C10H12S/c1-8-3-4-9-10(2,7-8)5-6-11-9/h3-6H,7H2,1-2H3/t10-/m1/s1
InChIKeyWXCJHLHCPWCVOU-SNVBAGLBSA-N
MW164.27 g/mol
LogP3.49
Rot. Bonds

About (3aS)-3a,5-dimethyl-4H-1-benzothiophene

(3aS)-3a,5-dimethyl-4H-1-benzothiophene (PubChem CID 66806720) has the molecular formula C10H12S and a molecular weight of 164.27 g/mol. Its IUPAC name is (3aS)-3a,5-dimethyl-4H-1-benzothiophene.

Molecular Properties

Compound Name(3aS)-3a,5-dimethyl-4H-1-benzothiophene
PubChem CID66806720
Molecular FormulaC10H12S
Molecular Weight164.27 g/mol
Exact Mass164.07
IUPAC Name(3aS)-3a,5-dimethyl-4H-1-benzothiophene
SMILESCC1=CC=C2SC=C[C@]2(C)C1
InChIInChI=1S/C10H12S/c1-8-3-4-9-10(2,7-8)5-6-11-9/h3-6H,7H2,1-2H3/t10-/m1/s1
InChIKeyWXCJHLHCPWCVOU-SNVBAGLBSA-N
XLogP3.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.27
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aS)-3a,5-dimethyl-4H-1-benzothiophene?
The IUPAC name of (3aS)-3a,5-dimethyl-4H-1-benzothiophene (CID 66806720) is (3aS)-3a,5-dimethyl-4H-1-benzothiophene.
What is the SMILES notation for (3aS)-3a,5-dimethyl-4H-1-benzothiophene?
The canonical SMILES for (3aS)-3a,5-dimethyl-4H-1-benzothiophene is CC1=CC=C2SC=C[C@]2(C)C1.
What is the InChIKey of (3aS)-3a,5-dimethyl-4H-1-benzothiophene?
The InChIKey is WXCJHLHCPWCVOU-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H12S/c1-8-3-4-9-10(2,7-8)5-6-11-9/h3-6H,7H2,1-2H3/t10-/m1/s1.
What are the key properties of (3aS)-3a,5-dimethyl-4H-1-benzothiophene?
(3aS)-3a,5-dimethyl-4H-1-benzothiophene has a molecular weight of 164.27 g/mol, XLogP of 3.49, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-3a,5-dimethyl-4H-1-benzothiophene is sourced from PubChem (CID 66806720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).