butyl 2-(4,4-difluoropentylsulfanyl)heptanoate

C16H30F2O2S — CID 87342264

IUPACbutyl 2-(4,4-difluoropentylsulfanyl)heptanoate
SMILESCCCCCC(SCCCC(C)(F)F)C(=O)OCCCC
InChIInChI=1S/C16H30F2O2S/c1-4-6-8-10-14(15(19)20-12-7-5-2)21-13-9-11-16(3,17)18/h14H,4-13H2,1-3H3
InChIKeyULWOUHWWNNSGII-UHFFFAOYSA-N
MW324.48 g/mol
LogP5.45
Rot. Bonds13

About butyl 2-(4,4-difluoropentylsulfanyl)heptanoate

butyl 2-(4,4-difluoropentylsulfanyl)heptanoate (PubChem CID 87342264) has the molecular formula C16H30F2O2S and a molecular weight of 324.48 g/mol. Its IUPAC name is butyl 2-(4,4-difluoropentylsulfanyl)heptanoate.

Molecular Properties

Compound Namebutyl 2-(4,4-difluoropentylsulfanyl)heptanoate
PubChem CID87342264
Molecular FormulaC16H30F2O2S
Molecular Weight324.48 g/mol
Exact Mass324.19
IUPAC Namebutyl 2-(4,4-difluoropentylsulfanyl)heptanoate
SMILESCCCCCC(SCCCC(C)(F)F)C(=O)OCCCC
InChIInChI=1S/C16H30F2O2S/c1-4-6-8-10-14(15(19)20-12-7-5-2)21-13-9-11-16(3,17)18/h14H,4-13H2,1-3H3
InChIKeyULWOUHWWNNSGII-UHFFFAOYSA-N
XLogP5.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.48
LogP ≤ 55.45
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-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87341496
butyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate
CID 87342113
methyl 2-(5,5-difluorohexylsulfanyl)heptanoate
CID 87342247
propyl 2-(4,4-difluorohexylsulfanyl)heptanoate
CID 87340814
butyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate
CID 87341290
propyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate
CID 87339916
ethyl 2-(6,6-difluoroheptylsulfanyl)pentanoate
CID 87341093
butyl 2-(4-fluorohexylsulfanyl)heptanoate
CID 87340600
methyl 2-(5,5-difluorohexylsulfanyl)hexanoate
CID 87341372
butyl 2-(6,6-difluorohexylsulfanyl)hexanoate
CID 87341656
propyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate
CID 87341851
butyl 2-(5,5-difluoroheptylsulfanyl)pentanoate
CID 87341304

Frequently Asked Questions

What is the IUPAC name of butyl 2-(4,4-difluoropentylsulfanyl)heptanoate?
The IUPAC name of butyl 2-(4,4-difluoropentylsulfanyl)heptanoate (CID 87342264) is butyl 2-(4,4-difluoropentylsulfanyl)heptanoate.
What is the SMILES notation for butyl 2-(4,4-difluoropentylsulfanyl)heptanoate?
The canonical SMILES for butyl 2-(4,4-difluoropentylsulfanyl)heptanoate is CCCCCC(SCCCC(C)(F)F)C(=O)OCCCC.
What is the InChIKey of butyl 2-(4,4-difluoropentylsulfanyl)heptanoate?
The InChIKey is ULWOUHWWNNSGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F2O2S/c1-4-6-8-10-14(15(19)20-12-7-5-2)21-13-9-11-16(3,17)18/h14H,4-13H2,1-3H3.
What are the key properties of butyl 2-(4,4-difluoropentylsulfanyl)heptanoate?
butyl 2-(4,4-difluoropentylsulfanyl)heptanoate has a molecular weight of 324.48 g/mol, XLogP of 5.45, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(4,4-difluoropentylsulfanyl)heptanoate is sourced from PubChem (CID 87342264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).