2-methylpropyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate

C16H31FO2S — CID 87341058

IUPAC2-methylpropyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate
SMILESCCC(F)CCCSC(CC(C)C)C(=O)OCC(C)C
InChIInChI=1S/C16H31FO2S/c1-6-14(17)8-7-9-20-15(10-12(2)3)16(18)19-11-13(4)5/h12-15H,6-11H2,1-5H3
InChIKeyPEPOJKISBFYVAP-UHFFFAOYSA-N
MW306.49 g/mol
LogP4.86
Rot. Bonds11

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

2-methylpropyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate (PubChem CID 87341058) has the molecular formula C16H31FO2S and a molecular weight of 306.49 g/mol. Its IUPAC name is 2-methylpropyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate.

Molecular Properties

Compound Name2-methylpropyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate
PubChem CID87341058
Molecular FormulaC16H31FO2S
Molecular Weight306.49 g/mol
Exact Mass306.20
IUPAC Name2-methylpropyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate
SMILESCCC(F)CCCSC(CC(C)C)C(=O)OCC(C)C
InChIInChI=1S/C16H31FO2S/c1-6-14(17)8-7-9-20-15(10-12(2)3)16(18)19-11-13(4)5/h12-15H,6-11H2,1-5H3
InChIKeyPEPOJKISBFYVAP-UHFFFAOYSA-N
XLogP4.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 54.86
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)hexanoate
CID 87341676
ethyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate
CID 87339930
propyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate
CID 87341708
2-methylpropyl 2-(4-fluoropentylsulfanyl)hexanoate
CID 87340412
2-methylpropyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate
CID 87340073
butyl 2-(4-fluorohexylsulfanyl)pentanoate
CID 87340178
2-methylpropyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate
CID 87342302
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
2-methylpropyl 2-(6,6-difluorohexylsulfanyl)pentanoate
CID 87340823

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate?
The IUPAC name of 2-methylpropyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate (CID 87341058) is 2-methylpropyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate.
What is the SMILES notation for 2-methylpropyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate?
The canonical SMILES for 2-methylpropyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate is CCC(F)CCCSC(CC(C)C)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate?
The InChIKey is PEPOJKISBFYVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31FO2S/c1-6-14(17)8-7-9-20-15(10-12(2)3)16(18)19-11-13(4)5/h12-15H,6-11H2,1-5H3.
What are the key properties of 2-methylpropyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate?
2-methylpropyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate has a molecular weight of 306.49 g/mol, XLogP of 4.86, 11 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)-4-methylpentanoate is sourced from PubChem (CID 87341058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).