3-(6,6-dimethylheptyl)thiophene

C13H22S — CID 174801737

IUPAC3-(6,6-dimethylheptyl)thiophene
SMILESCC(C)(C)CCCCCc1ccsc1
InChIInChI=1S/C13H22S/c1-13(2,3)9-6-4-5-7-12-8-10-14-11-12/h8,10-11H,4-7,9H2,1-3H3
InChIKeyUFSZNCQLXSFDLY-UHFFFAOYSA-N
MW210.39 g/mol
LogP4.90
Rot. Bonds5

About 3-(6,6-dimethylheptyl)thiophene

3-(6,6-dimethylheptyl)thiophene (PubChem CID 174801737) has the molecular formula C13H22S and a molecular weight of 210.39 g/mol. Its IUPAC name is 3-(6,6-dimethylheptyl)thiophene.

Molecular Properties

Compound Name3-(6,6-dimethylheptyl)thiophene
PubChem CID174801737
Molecular FormulaC13H22S
Molecular Weight210.39 g/mol
Exact Mass210.14
IUPAC Name3-(6,6-dimethylheptyl)thiophene
SMILESCC(C)(C)CCCCCc1ccsc1
InChIInChI=1S/C13H22S/c1-13(2,3)9-6-4-5-7-12-8-10-14-11-12/h8,10-11H,4-7,9H2,1-3H3
InChIKeyUFSZNCQLXSFDLY-UHFFFAOYSA-N
XLogP4.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.39
LogP ≤ 54.90
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

azane;3-(6,6-dimethylheptyl)thiophene
CID 174801736
3-heptylthiophene;3-hexylthiophene
CID 159152668
1,4-bis(10,10-dimethylundecyl)benzene
CID 151982772
12-thiophen-3-yldodecan-1-ol
CID 67533520
3-(6-bromohexyl)thiophene
CID 11447992
12-thiophen-3-yldodecane-1-thiol
CID 71363861
4,4-dimethyl-N-(thiophen-3-ylmethyl)pentan-1-amine
CID 115642825
27,27-dimethyloctacosylbenzene
CID 140589361
4-thiophen-3-ylbutan-1-ol
CID 54222621
3-heptylthiophene;oxaldehyde
CID 175169306
CID 23070262
CID 23070262
3-hexadec-15-enylthiophene
CID 139794200

Frequently Asked Questions

What is the IUPAC name of 3-(6,6-dimethylheptyl)thiophene?
The IUPAC name of 3-(6,6-dimethylheptyl)thiophene (CID 174801737) is 3-(6,6-dimethylheptyl)thiophene.
What is the SMILES notation for 3-(6,6-dimethylheptyl)thiophene?
The canonical SMILES for 3-(6,6-dimethylheptyl)thiophene is CC(C)(C)CCCCCc1ccsc1.
What is the InChIKey of 3-(6,6-dimethylheptyl)thiophene?
The InChIKey is UFSZNCQLXSFDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22S/c1-13(2,3)9-6-4-5-7-12-8-10-14-11-12/h8,10-11H,4-7,9H2,1-3H3.
What are the key properties of 3-(6,6-dimethylheptyl)thiophene?
3-(6,6-dimethylheptyl)thiophene has a molecular weight of 210.39 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,6-dimethylheptyl)thiophene is sourced from PubChem (CID 174801737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).