2-methylpropyl 2-(4-fluorohexylsulfanyl)hexanoate

C16H31FO2S — CID 87341676

IUPAC2-methylpropyl 2-(4-fluorohexylsulfanyl)hexanoate
SMILESCCCCC(SCCCC(F)CC)C(=O)OCC(C)C
InChIInChI=1S/C16H31FO2S/c1-5-7-10-15(16(18)19-12-13(3)4)20-11-8-9-14(17)6-2/h13-15H,5-12H2,1-4H3
InChIKeyFOONUUHJFORZAC-UHFFFAOYSA-N
MW306.49 g/mol
LogP5.01
Rot. Bonds12

About 2-methylpropyl 2-(4-fluorohexylsulfanyl)hexanoate

2-methylpropyl 2-(4-fluorohexylsulfanyl)hexanoate (PubChem CID 87341676) has the molecular formula C16H31FO2S and a molecular weight of 306.49 g/mol. Its IUPAC name is 2-methylpropyl 2-(4-fluorohexylsulfanyl)hexanoate.

Molecular Properties

Compound Name2-methylpropyl 2-(4-fluorohexylsulfanyl)hexanoate
PubChem CID87341676
Molecular FormulaC16H31FO2S
Molecular Weight306.49 g/mol
Exact Mass306.20
IUPAC Name2-methylpropyl 2-(4-fluorohexylsulfanyl)hexanoate
SMILESCCCCC(SCCCC(F)CC)C(=O)OCC(C)C
InChIInChI=1S/C16H31FO2S/c1-5-7-10-15(16(18)19-12-13(3)4)20-11-8-9-14(17)6-2/h13-15H,5-12H2,1-4H3
InChIKeyFOONUUHJFORZAC-UHFFFAOYSA-N
XLogP5.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate
CID 87341058
2-methylpropyl 2-(4-fluoropentylsulfanyl)hexanoate
CID 87340412
butyl 2-(4-fluorohexylsulfanyl)hexanoate
CID 87341682
2-methylpropyl 2-(6,6-difluorohexylsulfanyl)hexanoate
CID 87340108
propan-2-yl 2-(4-fluorohexylsulfanyl)heptanoate
CID 87339755
butyl 2-(4-fluorohexylsulfanyl)heptanoate
CID 87340600
ethyl 2-(5-fluoroheptylsulfanyl)heptanoate
CID 87340577
2-methylpropyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87342202
butyl 2-(4-fluorohexylsulfanyl)pentanoate
CID 87340178
2-methylpropyl 2-(6,6-difluorohexylsulfanyl)pentanoate
CID 87340823
2-methylpropyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)hexanoate
CID 87342007
2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoate
CID 87340048

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(4-fluorohexylsulfanyl)hexanoate?
The IUPAC name of 2-methylpropyl 2-(4-fluorohexylsulfanyl)hexanoate (CID 87341676) is 2-methylpropyl 2-(4-fluorohexylsulfanyl)hexanoate.
What is the SMILES notation for 2-methylpropyl 2-(4-fluorohexylsulfanyl)hexanoate?
The canonical SMILES for 2-methylpropyl 2-(4-fluorohexylsulfanyl)hexanoate is CCCCC(SCCCC(F)CC)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-(4-fluorohexylsulfanyl)hexanoate?
The InChIKey is FOONUUHJFORZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31FO2S/c1-5-7-10-15(16(18)19-12-13(3)4)20-11-8-9-14(17)6-2/h13-15H,5-12H2,1-4H3.
What are the key properties of 2-methylpropyl 2-(4-fluorohexylsulfanyl)hexanoate?
2-methylpropyl 2-(4-fluorohexylsulfanyl)hexanoate has a molecular weight of 306.49 g/mol, XLogP of 5.01, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(4-fluorohexylsulfanyl)hexanoate is sourced from PubChem (CID 87341676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).