2-fluoro-3-methoxy-5-(6-methyldodecan-6-yl)thiophene

C18H31FOS — CID 146378150

IUPAC2-fluoro-3-methoxy-5-(6-methyldodecan-6-yl)thiophene
SMILESCCCCCCC(C)(CCCCC)c1cc(OC)c(F)s1
InChIInChI=1S/C18H31FOS/c1-5-7-9-11-13-18(3,12-10-8-6-2)16-14-15(20-4)17(19)21-16/h14H,5-13H2,1-4H3
InChIKeyKYWMJVFLEIODJU-UHFFFAOYSA-N
MW314.51 g/mol
LogP6.70
Rot. Bonds11

About 2-fluoro-3-methoxy-5-(6-methyldodecan-6-yl)thiophene

2-fluoro-3-methoxy-5-(6-methyldodecan-6-yl)thiophene (PubChem CID 146378150) has the molecular formula C18H31FOS and a molecular weight of 314.51 g/mol. Its IUPAC name is 2-fluoro-3-methoxy-5-(6-methyldodecan-6-yl)thiophene.

Molecular Properties

Compound Name2-fluoro-3-methoxy-5-(6-methyldodecan-6-yl)thiophene
PubChem CID146378150
Molecular FormulaC18H31FOS
Molecular Weight314.51 g/mol
Exact Mass314.21
IUPAC Name2-fluoro-3-methoxy-5-(6-methyldodecan-6-yl)thiophene
SMILESCCCCCCC(C)(CCCCC)c1cc(OC)c(F)s1
InChIInChI=1S/C18H31FOS/c1-5-7-9-11-13-18(3,12-10-8-6-2)16-14-15(20-4)17(19)21-16/h14H,5-13H2,1-4H3
InChIKeyKYWMJVFLEIODJU-UHFFFAOYSA-N
XLogP6.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.51
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methoxy-5-(6-methyldodecan-6-yl)thiophene?
The IUPAC name of 2-fluoro-3-methoxy-5-(6-methyldodecan-6-yl)thiophene (CID 146378150) is 2-fluoro-3-methoxy-5-(6-methyldodecan-6-yl)thiophene.
What is the SMILES notation for 2-fluoro-3-methoxy-5-(6-methyldodecan-6-yl)thiophene?
The canonical SMILES for 2-fluoro-3-methoxy-5-(6-methyldodecan-6-yl)thiophene is CCCCCCC(C)(CCCCC)c1cc(OC)c(F)s1.
What is the InChIKey of 2-fluoro-3-methoxy-5-(6-methyldodecan-6-yl)thiophene?
The InChIKey is KYWMJVFLEIODJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31FOS/c1-5-7-9-11-13-18(3,12-10-8-6-2)16-14-15(20-4)17(19)21-16/h14H,5-13H2,1-4H3.
What are the key properties of 2-fluoro-3-methoxy-5-(6-methyldodecan-6-yl)thiophene?
2-fluoro-3-methoxy-5-(6-methyldodecan-6-yl)thiophene has a molecular weight of 314.51 g/mol, XLogP of 6.70, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methoxy-5-(6-methyldodecan-6-yl)thiophene is sourced from PubChem (CID 146378150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).