6-(2,5-dimethylthiophen-3-yl)hexyl formate

C13H20O2S — CID 121369313

IUPAC6-(2,5-dimethylthiophen-3-yl)hexyl formate
SMILESCc1cc(CCCCCCOC=O)c(C)s1
InChIInChI=1S/C13H20O2S/c1-11-9-13(12(2)16-11)7-5-3-4-6-8-15-10-14/h9-10H,3-8H2,1-2H3
InChIKeyLQZXMJLDIHNHON-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.64
Rot. Bonds8

About 6-(2,5-dimethylthiophen-3-yl)hexyl formate

6-(2,5-dimethylthiophen-3-yl)hexyl formate (PubChem CID 121369313) has the molecular formula C13H20O2S and a molecular weight of 240.37 g/mol. Its IUPAC name is 6-(2,5-dimethylthiophen-3-yl)hexyl formate.

Molecular Properties

Compound Name6-(2,5-dimethylthiophen-3-yl)hexyl formate
PubChem CID121369313
Molecular FormulaC13H20O2S
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Name6-(2,5-dimethylthiophen-3-yl)hexyl formate
SMILESCc1cc(CCCCCCOC=O)c(C)s1
InChIInChI=1S/C13H20O2S/c1-11-9-13(12(2)16-11)7-5-3-4-6-8-15-10-14/h9-10H,3-8H2,1-2H3
InChIKeyLQZXMJLDIHNHON-UHFFFAOYSA-N
XLogP3.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dimethylthiophen-3-yl)hexyl formate?
The IUPAC name of 6-(2,5-dimethylthiophen-3-yl)hexyl formate (CID 121369313) is 6-(2,5-dimethylthiophen-3-yl)hexyl formate.
What is the SMILES notation for 6-(2,5-dimethylthiophen-3-yl)hexyl formate?
The canonical SMILES for 6-(2,5-dimethylthiophen-3-yl)hexyl formate is Cc1cc(CCCCCCOC=O)c(C)s1.
What is the InChIKey of 6-(2,5-dimethylthiophen-3-yl)hexyl formate?
The InChIKey is LQZXMJLDIHNHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S/c1-11-9-13(12(2)16-11)7-5-3-4-6-8-15-10-14/h9-10H,3-8H2,1-2H3.
What are the key properties of 6-(2,5-dimethylthiophen-3-yl)hexyl formate?
6-(2,5-dimethylthiophen-3-yl)hexyl formate has a molecular weight of 240.37 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dimethylthiophen-3-yl)hexyl formate is sourced from PubChem (CID 121369313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).