2-heptyl-3,4-dimethylthiophene

C13H22S — CID 142681632

IUPAC2-heptyl-3,4-dimethylthiophene
SMILESCCCCCCCc1scc(C)c1C
InChIInChI=1S/C13H22S/c1-4-5-6-7-8-9-13-12(3)11(2)10-14-13/h10H,4-9H2,1-3H3
InChIKeyIMKVQAGSBYGLCI-UHFFFAOYSA-N
MW210.39 g/mol
LogP4.88
Rot. Bonds6

About 2-heptyl-3,4-dimethylthiophene

2-heptyl-3,4-dimethylthiophene (PubChem CID 142681632) has the molecular formula C13H22S and a molecular weight of 210.39 g/mol. Its IUPAC name is 2-heptyl-3,4-dimethylthiophene.

Molecular Properties

Compound Name2-heptyl-3,4-dimethylthiophene
PubChem CID142681632
Molecular FormulaC13H22S
Molecular Weight210.39 g/mol
Exact Mass210.14
IUPAC Name2-heptyl-3,4-dimethylthiophene
SMILESCCCCCCCc1scc(C)c1C
InChIInChI=1S/C13H22S/c1-4-5-6-7-8-9-13-12(3)11(2)10-14-13/h10H,4-9H2,1-3H3
InChIKeyIMKVQAGSBYGLCI-UHFFFAOYSA-N
XLogP4.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.39
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethyl-2-pentylthiophene
CID 151508596
2-(3,4-dimethylthiophen-2-yl)ethanamine
CID 82648461
2-hexyl-3-methylthiophene
CID 69043695
3-methyl-4-octylthiophene
CID 22052993
7-(4-bromo-3-hexylthiophen-2-yl)heptan-2-one
CID 69040844
2,3-didodecylthiophene
CID 66897470
1-(3,4-dimethylthiophen-2-yl)-N-methylmethanamine
CID 90764518
2-hexylthiophen-3-ol
CID 175348347
3,4-didecylthiophene
CID 21200004
4-hexyl-2-[4-(4-hexylthiophen-2-yl)-2,5-dimethylphenyl]thiophene
CID 101038762
4-methyl-2-pentylthiophene
CID 138747732
1-decyl-2,3,4,5-tetramethylbenzene
CID 150356555

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-3,4-dimethylthiophene?
The IUPAC name of 2-heptyl-3,4-dimethylthiophene (CID 142681632) is 2-heptyl-3,4-dimethylthiophene.
What is the SMILES notation for 2-heptyl-3,4-dimethylthiophene?
The canonical SMILES for 2-heptyl-3,4-dimethylthiophene is CCCCCCCc1scc(C)c1C.
What is the InChIKey of 2-heptyl-3,4-dimethylthiophene?
The InChIKey is IMKVQAGSBYGLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22S/c1-4-5-6-7-8-9-13-12(3)11(2)10-14-13/h10H,4-9H2,1-3H3.
What are the key properties of 2-heptyl-3,4-dimethylthiophene?
2-heptyl-3,4-dimethylthiophene has a molecular weight of 210.39 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-3,4-dimethylthiophene is sourced from PubChem (CID 142681632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).