2,3,5-trimethyl-1-benzothiophene

C11H12S — CID 3012972

IUPAC2,3,5-trimethyl-1-benzothiophene
SMILESCc1ccc2sc(C)c(C)c2c1
InChIInChI=1S/C11H12S/c1-7-4-5-11-10(6-7)8(2)9(3)12-11/h4-6H,1-3H3
InChIKeyHDASTMVROAGIQK-UHFFFAOYSA-N
MW176.28 g/mol
LogP3.83
Rot. Bonds

About 2,3,5-trimethyl-1-benzothiophene

2,3,5-trimethyl-1-benzothiophene (PubChem CID 3012972) has the molecular formula C11H12S and a molecular weight of 176.28 g/mol. Its IUPAC name is 2,3,5-trimethyl-1-benzothiophene.

Molecular Properties

Compound Name2,3,5-trimethyl-1-benzothiophene
PubChem CID3012972
Molecular FormulaC11H12S
Molecular Weight176.28 g/mol
Exact Mass176.07
IUPAC Name2,3,5-trimethyl-1-benzothiophene
SMILESCc1ccc2sc(C)c(C)c2c1
InChIInChI=1S/C11H12S/c1-7-4-5-11-10(6-7)8(2)9(3)12-11/h4-6H,1-3H3
InChIKeyHDASTMVROAGIQK-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 ≤ 500176.28
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Dibenzothiophene
CID 3023
Benzo(B)Thiophene
CID 7221
5-Methylbenzo[b]thiophene-2-boronic acid
CID 2794641
4,6-Dimethyldibenzothiophene
CID 71012
2-Methylbenzo(b)thiophene
CID 70952
3-Methylbenzo[b]thiophene
CID 73817
5-Methylbenzo(b)thiophene
CID 84346
4-Iododibenzothiophene
CID 458353
2-Iodobenzothiophene
CID 11470946
2-Methyl-dibenzothiophene
CID 35700
Benzo(b)thiophene, 2,7-dimethyl-
CID 85502
Benzo[b]thiophene, 3,5-dimethyl-
CID 2779875

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethyl-1-benzothiophene?
The IUPAC name of 2,3,5-trimethyl-1-benzothiophene (CID 3012972) is 2,3,5-trimethyl-1-benzothiophene.
What is the SMILES notation for 2,3,5-trimethyl-1-benzothiophene?
The canonical SMILES for 2,3,5-trimethyl-1-benzothiophene is Cc1ccc2sc(C)c(C)c2c1.
What is the InChIKey of 2,3,5-trimethyl-1-benzothiophene?
The InChIKey is HDASTMVROAGIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12S/c1-7-4-5-11-10(6-7)8(2)9(3)12-11/h4-6H,1-3H3.
What are the key properties of 2,3,5-trimethyl-1-benzothiophene?
2,3,5-trimethyl-1-benzothiophene has a molecular weight of 176.28 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 2,3,5-trimethyl-1-benzothiophene is sourced from PubChem (CID 3012972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).