2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene

C10H14S — CID 13265901

IUPAC2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene
SMILESCc1sc2c(c1C)CCCC2
InChIInChI=1S/C10H14S/c1-7-8(2)11-10-6-4-3-5-9(7)10/h3-6H2,1-2H3
InChIKeyYIJOJUYUDPDPKA-UHFFFAOYSA-N
MW166.29 g/mol
LogP3.24
Rot. Bonds

About 2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene

2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene (PubChem CID 13265901) has the molecular formula C10H14S and a molecular weight of 166.29 g/mol. Its IUPAC name is 2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene.

Molecular Properties

Compound Name2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene
PubChem CID13265901
Molecular FormulaC10H14S
Molecular Weight166.29 g/mol
Exact Mass166.08
IUPAC Name2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene
SMILESCc1sc2c(c1C)CCCC2
InChIInChI=1S/C10H14S/c1-7-8(2)11-10-6-4-3-5-9(7)10/h3-6H2,1-2H3
InChIKeyYIJOJUYUDPDPKA-UHFFFAOYSA-N
XLogP3.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.29
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene?
The IUPAC name of 2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene (CID 13265901) is 2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene.
What is the SMILES notation for 2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene?
The canonical SMILES for 2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene is Cc1sc2c(c1C)CCCC2.
What is the InChIKey of 2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene?
The InChIKey is YIJOJUYUDPDPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14S/c1-7-8(2)11-10-6-4-3-5-9(7)10/h3-6H2,1-2H3.
What are the key properties of 2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene?
2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene has a molecular weight of 166.29 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene is sourced from PubChem (CID 13265901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).