butyl 2-(4-fluorohexylsulfanyl)heptanoate

C17H33FO2S — CID 87340600

IUPACbutyl 2-(4-fluorohexylsulfanyl)heptanoate
SMILESCCCCCC(SCCCC(F)CC)C(=O)OCCCC
InChIInChI=1S/C17H33FO2S/c1-4-7-9-12-16(17(19)20-13-8-5-2)21-14-10-11-15(18)6-3/h15-16H,4-14H2,1-3H3
InChIKeyLVDZKQOVTUJADX-UHFFFAOYSA-N
MW320.51 g/mol
LogP5.54
Rot. Bonds14

About butyl 2-(4-fluorohexylsulfanyl)heptanoate

butyl 2-(4-fluorohexylsulfanyl)heptanoate (PubChem CID 87340600) has the molecular formula C17H33FO2S and a molecular weight of 320.51 g/mol. Its IUPAC name is butyl 2-(4-fluorohexylsulfanyl)heptanoate.

Molecular Properties

Compound Namebutyl 2-(4-fluorohexylsulfanyl)heptanoate
PubChem CID87340600
Molecular FormulaC17H33FO2S
Molecular Weight320.51 g/mol
Exact Mass320.22
IUPAC Namebutyl 2-(4-fluorohexylsulfanyl)heptanoate
SMILESCCCCCC(SCCCC(F)CC)C(=O)OCCCC
InChIInChI=1S/C17H33FO2S/c1-4-7-9-12-16(17(19)20-13-8-5-2)21-14-10-11-15(18)6-3/h15-16H,4-14H2,1-3H3
InChIKeyLVDZKQOVTUJADX-UHFFFAOYSA-N
XLogP5.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.51
LogP ≤ 55.54
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)hexanoate
CID 87341682
butyl 2-(4-fluorohexylsulfanyl)pentanoate
CID 87340178
ethyl 2-(5-fluoroheptylsulfanyl)heptanoate
CID 87340577
propan-2-yl 2-(4-fluorohexylsulfanyl)heptanoate
CID 87339755
butyl 2-(6,6-difluorohexylsulfanyl)hexanoate
CID 87341656
2-methylpropyl 2-(4-fluorohexylsulfanyl)hexanoate
CID 87341676
propyl 2-(4-fluoroheptylsulfanyl)pentanoate
CID 87340130
butyl 2-(4,4-difluoropentylsulfanyl)heptanoate
CID 87342264
butyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate
CID 87342113
butyl 2-(5-fluoropentylsulfanyl)hexanoate
CID 87342064
butyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87341496
propyl 2-(6-fluorohexylsulfanyl)heptanoate
CID 87340214

Frequently Asked Questions

What is the IUPAC name of butyl 2-(4-fluorohexylsulfanyl)heptanoate?
The IUPAC name of butyl 2-(4-fluorohexylsulfanyl)heptanoate (CID 87340600) is butyl 2-(4-fluorohexylsulfanyl)heptanoate.
What is the SMILES notation for butyl 2-(4-fluorohexylsulfanyl)heptanoate?
The canonical SMILES for butyl 2-(4-fluorohexylsulfanyl)heptanoate is CCCCCC(SCCCC(F)CC)C(=O)OCCCC.
What is the InChIKey of butyl 2-(4-fluorohexylsulfanyl)heptanoate?
The InChIKey is LVDZKQOVTUJADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33FO2S/c1-4-7-9-12-16(17(19)20-13-8-5-2)21-14-10-11-15(18)6-3/h15-16H,4-14H2,1-3H3.
What are the key properties of butyl 2-(4-fluorohexylsulfanyl)heptanoate?
butyl 2-(4-fluorohexylsulfanyl)heptanoate has a molecular weight of 320.51 g/mol, XLogP of 5.54, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(4-fluorohexylsulfanyl)heptanoate is sourced from PubChem (CID 87340600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).