butyl 2-(4-fluorohexylsulfanyl)hexanoate

C16H31FO2S — CID 87341682

IUPACbutyl 2-(4-fluorohexylsulfanyl)hexanoate
SMILESCCCCOC(=O)C(CCCC)SCCCC(F)CC
InChIInChI=1S/C16H31FO2S/c1-4-7-11-15(16(18)19-12-8-5-2)20-13-9-10-14(17)6-3/h14-15H,4-13H2,1-3H3
InChIKeyKLYVIZCFWBGWCQ-UHFFFAOYSA-N
MW306.49 g/mol
LogP5.15
Rot. Bonds13

About butyl 2-(4-fluorohexylsulfanyl)hexanoate

butyl 2-(4-fluorohexylsulfanyl)hexanoate (PubChem CID 87341682) has the molecular formula C16H31FO2S and a molecular weight of 306.49 g/mol. Its IUPAC name is butyl 2-(4-fluorohexylsulfanyl)hexanoate.

Molecular Properties

Compound Namebutyl 2-(4-fluorohexylsulfanyl)hexanoate
PubChem CID87341682
Molecular FormulaC16H31FO2S
Molecular Weight306.49 g/mol
Exact Mass306.20
IUPAC Namebutyl 2-(4-fluorohexylsulfanyl)hexanoate
SMILESCCCCOC(=O)C(CCCC)SCCCC(F)CC
InChIInChI=1S/C16H31FO2S/c1-4-7-11-15(16(18)19-12-8-5-2)20-13-9-10-14(17)6-3/h14-15H,4-13H2,1-3H3
InChIKeyKLYVIZCFWBGWCQ-UHFFFAOYSA-N
XLogP5.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 55.15
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

butyl 2-(4-fluorohexylsulfanyl)heptanoate
CID 87340600
butyl 2-(4-fluorohexylsulfanyl)pentanoate
CID 87340178
2-methylpropyl 2-(4-fluorohexylsulfanyl)hexanoate
CID 87341676
butyl 2-(6,6-difluorohexylsulfanyl)hexanoate
CID 87341656
ethyl 2-(5-fluoroheptylsulfanyl)heptanoate
CID 87340577
propan-2-yl 2-(4-fluorohexylsulfanyl)heptanoate
CID 87339755
propyl 2-(4-fluoroheptylsulfanyl)pentanoate
CID 87340130
butyl 2-(5-fluoropentylsulfanyl)hexanoate
CID 87342064
butyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87341496
2-methylpropyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate
CID 87341058
propyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate
CID 87341708
butyl 2-(4,4-difluoropentylsulfanyl)heptanoate
CID 87342264

Frequently Asked Questions

What is the IUPAC name of butyl 2-(4-fluorohexylsulfanyl)hexanoate?
The IUPAC name of butyl 2-(4-fluorohexylsulfanyl)hexanoate (CID 87341682) is butyl 2-(4-fluorohexylsulfanyl)hexanoate.
What is the SMILES notation for butyl 2-(4-fluorohexylsulfanyl)hexanoate?
The canonical SMILES for butyl 2-(4-fluorohexylsulfanyl)hexanoate is CCCCOC(=O)C(CCCC)SCCCC(F)CC.
What is the InChIKey of butyl 2-(4-fluorohexylsulfanyl)hexanoate?
The InChIKey is KLYVIZCFWBGWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31FO2S/c1-4-7-11-15(16(18)19-12-8-5-2)20-13-9-10-14(17)6-3/h14-15H,4-13H2,1-3H3.
What are the key properties of butyl 2-(4-fluorohexylsulfanyl)hexanoate?
butyl 2-(4-fluorohexylsulfanyl)hexanoate has a molecular weight of 306.49 g/mol, XLogP of 5.15, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(4-fluorohexylsulfanyl)hexanoate is sourced from PubChem (CID 87341682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).