3,3-dimethyl-2H-1-benzothiophene

C10H12S — CID 10920863

IUPAC3,3-dimethyl-2H-1-benzothiophene
SMILESCC1(C)CSc2ccccc21
InChIInChI=1S/C10H12S/c1-10(2)7-11-9-6-4-3-5-8(9)10/h3-6H,7H2,1-2H3
InChIKeyAWCLHCPLRBKVAV-UHFFFAOYSA-N
MW164.27 g/mol
LogP3.07
Rot. Bonds

About 3,3-dimethyl-2H-1-benzothiophene

3,3-dimethyl-2H-1-benzothiophene (PubChem CID 10920863) has the molecular formula C10H12S and a molecular weight of 164.27 g/mol. Its IUPAC name is 3,3-dimethyl-2H-1-benzothiophene.

Molecular Properties

Compound Name3,3-dimethyl-2H-1-benzothiophene
PubChem CID10920863
Molecular FormulaC10H12S
Molecular Weight164.27 g/mol
Exact Mass164.07
IUPAC Name3,3-dimethyl-2H-1-benzothiophene
SMILESCC1(C)CSc2ccccc21
InChIInChI=1S/C10H12S/c1-10(2)7-11-9-6-4-3-5-8(9)10/h3-6H,7H2,1-2H3
InChIKeyAWCLHCPLRBKVAV-UHFFFAOYSA-N
XLogP3.07
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 ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2H-1-benzothiophene?
The IUPAC name of 3,3-dimethyl-2H-1-benzothiophene (CID 10920863) is 3,3-dimethyl-2H-1-benzothiophene.
What is the SMILES notation for 3,3-dimethyl-2H-1-benzothiophene?
The canonical SMILES for 3,3-dimethyl-2H-1-benzothiophene is CC1(C)CSc2ccccc21.
What is the InChIKey of 3,3-dimethyl-2H-1-benzothiophene?
The InChIKey is AWCLHCPLRBKVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12S/c1-10(2)7-11-9-6-4-3-5-8(9)10/h3-6H,7H2,1-2H3.
What are the key properties of 3,3-dimethyl-2H-1-benzothiophene?
3,3-dimethyl-2H-1-benzothiophene has a molecular weight of 164.27 g/mol, XLogP of 3.07, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2H-1-benzothiophene is sourced from PubChem (CID 10920863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).