3,4-dimethyl-2-pentylthiophene

C11H18S — CID 151508596

IUPAC3,4-dimethyl-2-pentylthiophene
SMILESCCCCCc1scc(C)c1C
InChIInChI=1S/C11H18S/c1-4-5-6-7-11-10(3)9(2)8-12-11/h8H,4-7H2,1-3H3
InChIKeyPRYRWZRVZQWJFO-UHFFFAOYSA-N
MW182.33 g/mol
LogP4.10
Rot. Bonds4

About 3,4-dimethyl-2-pentylthiophene

3,4-dimethyl-2-pentylthiophene (PubChem CID 151508596) has the molecular formula C11H18S and a molecular weight of 182.33 g/mol. Its IUPAC name is 3,4-dimethyl-2-pentylthiophene.

Molecular Properties

Compound Name3,4-dimethyl-2-pentylthiophene
PubChem CID151508596
Molecular FormulaC11H18S
Molecular Weight182.33 g/mol
Exact Mass182.11
IUPAC Name3,4-dimethyl-2-pentylthiophene
SMILESCCCCCc1scc(C)c1C
InChIInChI=1S/C11H18S/c1-4-5-6-7-11-10(3)9(2)8-12-11/h8H,4-7H2,1-3H3
InChIKeyPRYRWZRVZQWJFO-UHFFFAOYSA-N
XLogP4.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.33
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3,4-dimethyl-2-pentylthiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-heptyl-3,4-dimethylthiophene
CID 142681632
2-(3,4-dimethylthiophen-2-yl)ethanamine
CID 82648461
2-hexyl-3-methylthiophene
CID 69043695
1-(3,4-dimethylthiophen-2-yl)-N-methylmethanamine
CID 90764518
3-methyl-4-octylthiophene
CID 22052993
4-methyl-2-pentylthiophene
CID 138747732
7-(4-bromo-3-hexylthiophen-2-yl)heptan-2-one
CID 69040844
2,3-didodecylthiophene
CID 66897470
(3,4-dimethylthiophen-2-yl)methyl acetate
CID 101466791
2,3-dimethyl-1,4-dipentylbenzene
CID 54478491
2-hexylthiophen-3-ol
CID 175348347
4-hexyl-2-[4-(4-hexylthiophen-2-yl)-2,5-dimethylphenyl]thiophene
CID 101038762

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-2-pentylthiophene?
The IUPAC name of 3,4-dimethyl-2-pentylthiophene (CID 151508596) is 3,4-dimethyl-2-pentylthiophene.
What is the SMILES notation for 3,4-dimethyl-2-pentylthiophene?
The canonical SMILES for 3,4-dimethyl-2-pentylthiophene is CCCCCc1scc(C)c1C.
What is the InChIKey of 3,4-dimethyl-2-pentylthiophene?
The InChIKey is PRYRWZRVZQWJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18S/c1-4-5-6-7-11-10(3)9(2)8-12-11/h8H,4-7H2,1-3H3.
What are the key properties of 3,4-dimethyl-2-pentylthiophene?
3,4-dimethyl-2-pentylthiophene has a molecular weight of 182.33 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2-pentylthiophene is sourced from PubChem (CID 151508596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).