butyl 2-(5,5-difluoroheptylsulfanyl)pentanoate

C16H30F2O2S — CID 87341304

IUPACbutyl 2-(5,5-difluoroheptylsulfanyl)pentanoate
SMILESCCCCOC(=O)C(CCC)SCCCCC(F)(F)CC
InChIInChI=1S/C16H30F2O2S/c1-4-7-12-20-15(19)14(10-5-2)21-13-9-8-11-16(17,18)6-3/h14H,4-13H2,1-3H3
InChIKeyAWWDXODIHLUBTP-UHFFFAOYSA-N
MW324.48 g/mol
LogP5.45
Rot. Bonds13

About butyl 2-(5,5-difluoroheptylsulfanyl)pentanoate

butyl 2-(5,5-difluoroheptylsulfanyl)pentanoate (PubChem CID 87341304) has the molecular formula C16H30F2O2S and a molecular weight of 324.48 g/mol. Its IUPAC name is butyl 2-(5,5-difluoroheptylsulfanyl)pentanoate.

Molecular Properties

Compound Namebutyl 2-(5,5-difluoroheptylsulfanyl)pentanoate
PubChem CID87341304
Molecular FormulaC16H30F2O2S
Molecular Weight324.48 g/mol
Exact Mass324.19
IUPAC Namebutyl 2-(5,5-difluoroheptylsulfanyl)pentanoate
SMILESCCCCOC(=O)C(CCC)SCCCCC(F)(F)CC
InChIInChI=1S/C16H30F2O2S/c1-4-7-12-20-15(19)14(10-5-2)21-13-9-8-11-16(17,18)6-3/h14H,4-13H2,1-3H3
InChIKeyAWWDXODIHLUBTP-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

propyl 2-(4,4-difluorohexylsulfanyl)heptanoate
CID 87340814
butyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate
CID 87341290
butyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate
CID 87342113
ethyl 2-(4,4-difluoroheptylsulfanyl)pentanoate
CID 87339665
butyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87341496
ethyl 2-(6,6-difluoroheptylsulfanyl)pentanoate
CID 87341093
butyl 2-(4,4-difluoropentylsulfanyl)heptanoate
CID 87342264
butyl 2-(4-fluorohexylsulfanyl)pentanoate
CID 87340178
propyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate
CID 87339916
methyl 2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
CID 87340963
propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate
CID 87341125
butyl 2-(6,6-difluorohexylsulfanyl)hexanoate
CID 87341656

Frequently Asked Questions

What is the IUPAC name of butyl 2-(5,5-difluoroheptylsulfanyl)pentanoate?
The IUPAC name of butyl 2-(5,5-difluoroheptylsulfanyl)pentanoate (CID 87341304) is butyl 2-(5,5-difluoroheptylsulfanyl)pentanoate.
What is the SMILES notation for butyl 2-(5,5-difluoroheptylsulfanyl)pentanoate?
The canonical SMILES for butyl 2-(5,5-difluoroheptylsulfanyl)pentanoate is CCCCOC(=O)C(CCC)SCCCCC(F)(F)CC.
What is the InChIKey of butyl 2-(5,5-difluoroheptylsulfanyl)pentanoate?
The InChIKey is AWWDXODIHLUBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F2O2S/c1-4-7-12-20-15(19)14(10-5-2)21-13-9-8-11-16(17,18)6-3/h14H,4-13H2,1-3H3.
What are the key properties of butyl 2-(5,5-difluoroheptylsulfanyl)pentanoate?
butyl 2-(5,5-difluoroheptylsulfanyl)pentanoate 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-(5,5-difluoroheptylsulfanyl)pentanoate is sourced from PubChem (CID 87341304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).