2,4,5-trimethyl-1-benzothiophene

C11H12S — CID 54060383

IUPAC2,4,5-trimethyl-1-benzothiophene
SMILESCc1cc2c(C)c(C)ccc2s1
InChIInChI=1S/C11H12S/c1-7-4-5-11-10(9(7)3)6-8(2)12-11/h4-6H,1-3H3
InChIKeyLZHFMMVHBUIWEM-UHFFFAOYSA-N
MW176.28 g/mol
LogP3.83
Rot. Bonds

About 2,4,5-trimethyl-1-benzothiophene

2,4,5-trimethyl-1-benzothiophene (PubChem CID 54060383) has the molecular formula C11H12S and a molecular weight of 176.28 g/mol. Its IUPAC name is 2,4,5-trimethyl-1-benzothiophene.

Molecular Properties

Compound Name2,4,5-trimethyl-1-benzothiophene
PubChem CID54060383
Molecular FormulaC11H12S
Molecular Weight176.28 g/mol
Exact Mass176.07
IUPAC Name2,4,5-trimethyl-1-benzothiophene
SMILESCc1cc2c(C)c(C)ccc2s1
InChIInChI=1S/C11H12S/c1-7-4-5-11-10(9(7)3)6-8(2)12-11/h4-6H,1-3H3
InChIKeyLZHFMMVHBUIWEM-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

(4,5-dimethyl-1-benzothiophen-2-yl)methanol
CID 131190841
7-methyl-2-[5-(7-methylthieno[3,2-e][1]benzothiol-2-yl)thiophen-2-yl]thieno[3,2-e][1]benzothiole
CID 143769844
2-methylbenzo[e][1]benzothiole
CID 13101461
7-methyl-2-[4-[4-(7-methylthieno[3,2-e][1]benzothiol-2-yl)phenyl]phenyl]thieno[3,2-e][1]benzothiole
CID 143769806
7-methyl-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 58411635
5-fluoro-2-methyl-1-benzothiophen-4-ol
CID 131057323
7-methyl-2-prop-1-ynyl-[1]benzothiolo[5,4-e][1]benzothiole
CID 146751468
5-(bromomethyl)-4-iodo-2-methyl-1-benzothiophene
CID 131053521
5-methyl-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-one
CID 23543635
5-(difluoromethyl)-2-methyl-1-benzothiophene-4-thiol
CID 130792314
2,5-dimethylthieno[3,2-b]thiophene;ethane
CID 144533203
(4-methoxy-2-methyl-1-benzothiophen-5-yl)methanol
CID 130898913

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trimethyl-1-benzothiophene?
The IUPAC name of 2,4,5-trimethyl-1-benzothiophene (CID 54060383) is 2,4,5-trimethyl-1-benzothiophene.
What is the SMILES notation for 2,4,5-trimethyl-1-benzothiophene?
The canonical SMILES for 2,4,5-trimethyl-1-benzothiophene is Cc1cc2c(C)c(C)ccc2s1.
What is the InChIKey of 2,4,5-trimethyl-1-benzothiophene?
The InChIKey is LZHFMMVHBUIWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12S/c1-7-4-5-11-10(9(7)3)6-8(2)12-11/h4-6H,1-3H3.
What are the key properties of 2,4,5-trimethyl-1-benzothiophene?
2,4,5-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 2,4,5-trimethyl-1-benzothiophene is sourced from PubChem (CID 54060383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).