tert-butyl 2-(4,4-difluoropentylsulfanyl)propanoate

C12H22F2O2S — CID 87339805

IUPACtert-butyl 2-(4,4-difluoropentylsulfanyl)propanoate
SMILESCC(SCCCC(C)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C12H22F2O2S/c1-9(10(15)16-11(2,3)4)17-8-6-7-12(5,13)14/h9H,6-8H2,1-5H3
InChIKeyGAJINORKSIZCHF-UHFFFAOYSA-N
MW268.37 g/mol
LogP3.89
Rot. Bonds6

About tert-butyl 2-(4,4-difluoropentylsulfanyl)propanoate

tert-butyl 2-(4,4-difluoropentylsulfanyl)propanoate (PubChem CID 87339805) has the molecular formula C12H22F2O2S and a molecular weight of 268.37 g/mol. Its IUPAC name is tert-butyl 2-(4,4-difluoropentylsulfanyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(4,4-difluoropentylsulfanyl)propanoate
PubChem CID87339805
Molecular FormulaC12H22F2O2S
Molecular Weight268.37 g/mol
Exact Mass268.13
IUPAC Nametert-butyl 2-(4,4-difluoropentylsulfanyl)propanoate
SMILESCC(SCCCC(C)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C12H22F2O2S/c1-9(10(15)16-11(2,3)4)17-8-6-7-12(5,13)14/h9H,6-8H2,1-5H3
InChIKeyGAJINORKSIZCHF-UHFFFAOYSA-N
XLogP3.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.37
LogP ≤ 53.89
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

Ethyl 2-(butylsulfanylmethyl)-3,3,3-trifluoropropanoate
CID 14062057
Tert-butyl 2-(trifluoromethylsulfanyl)acetate
CID 122399704
Tert-butyl 3-methylsulfanylpropanoate
CID 21760301
2-Methyl-2-(3,3,3-trifluoro-propylsulfanyl)-propionic acid ethyl ester
CID 59253210
2-Methyl-2-(4,4,4-trifluoro-butylsulfanyl)-propionic acid ethyl ester
CID 59253290
Methyl 2,2-dimethyl-3-(4,4,4-trifluorobutylsulfanyl)propanoate
CID 87112804
Tert-butyl 2-(6,6,7,7,7-pentafluoroheptylsulfanyl)propanoate
CID 87339704
Tert-butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)propanoate
CID 87339738
Ethyl 2-(6,6-difluorohexylsulfanyl)propanoate
CID 87339864
Tert-butyl 2-(6,6-difluorohexylsulfanyl)pentanoate
CID 87339932
Tert-butyl 2-(4,4-difluorohexylsulfanyl)propanoate
CID 87339994
2-Methylpropyl 2-(5,5-difluoropentylsulfanyl)propanoate
CID 87340013

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4,4-difluoropentylsulfanyl)propanoate?
The IUPAC name of tert-butyl 2-(4,4-difluoropentylsulfanyl)propanoate (CID 87339805) is tert-butyl 2-(4,4-difluoropentylsulfanyl)propanoate.
What is the SMILES notation for tert-butyl 2-(4,4-difluoropentylsulfanyl)propanoate?
The canonical SMILES for tert-butyl 2-(4,4-difluoropentylsulfanyl)propanoate is CC(SCCCC(C)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(4,4-difluoropentylsulfanyl)propanoate?
The InChIKey is GAJINORKSIZCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2O2S/c1-9(10(15)16-11(2,3)4)17-8-6-7-12(5,13)14/h9H,6-8H2,1-5H3.
What are the key properties of tert-butyl 2-(4,4-difluoropentylsulfanyl)propanoate?
tert-butyl 2-(4,4-difluoropentylsulfanyl)propanoate has a molecular weight of 268.37 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4,4-difluoropentylsulfanyl)propanoate is sourced from PubChem (CID 87339805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).