ethyl 2-(4-fluoropentylsulfanyl)propanoate

C10H19FO2S — CID 87339803

IUPACethyl 2-(4-fluoropentylsulfanyl)propanoate
SMILESCCOC(=O)C(C)SCCCC(C)F
InChIInChI=1S/C10H19FO2S/c1-4-13-10(12)9(3)14-7-5-6-8(2)11/h8-9H,4-7H2,1-3H3
InChIKeyWHFKKDQQNXAEOU-UHFFFAOYSA-N
MW222.32 g/mol
LogP2.81
Rot. Bonds7

About ethyl 2-(4-fluoropentylsulfanyl)propanoate

ethyl 2-(4-fluoropentylsulfanyl)propanoate (PubChem CID 87339803) has the molecular formula C10H19FO2S and a molecular weight of 222.32 g/mol. Its IUPAC name is ethyl 2-(4-fluoropentylsulfanyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(4-fluoropentylsulfanyl)propanoate
PubChem CID87339803
Molecular FormulaC10H19FO2S
Molecular Weight222.32 g/mol
Exact Mass222.11
IUPAC Nameethyl 2-(4-fluoropentylsulfanyl)propanoate
SMILESCCOC(=O)C(C)SCCCC(C)F
InChIInChI=1S/C10H19FO2S/c1-4-13-10(12)9(3)14-7-5-6-8(2)11/h8-9H,4-7H2,1-3H3
InChIKeyWHFKKDQQNXAEOU-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.32
LogP ≤ 52.81
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

Diethyl thiodipropionate
CID 69603
Propanoic acid, 3,3'-thiobis-, 1,1'-dibutyl ester
CID 81460
Ethyl 3-(ethylthio)butyrate
CID 3021670
Propanoic acid, 3-(butylthio)-, ethyl ester
CID 109982
Pentyl 3-(methylthio)propionate
CID 548370
Butyl 3-(methylthio)propanoate
CID 16751161
Propanoic acid, 3-(hexylthio)-, methyl ester
CID 105828
(2-Ethoxy-2-oxoethyl)(dipropyl)sulfanium bromide
CID 116213
Ethyl 3-(2,2,2-trifluoroacetyl)sulfanylpropanoate
CID 10847034
Ethyl 3-ethylsulfanylpropanoate
CID 222484
Methyl 3-(butylsulfanyl)propanoate
CID 560521
Acetic acid, (butylthio)-, ethyl ester
CID 10749796

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluoropentylsulfanyl)propanoate?
The IUPAC name of ethyl 2-(4-fluoropentylsulfanyl)propanoate (CID 87339803) is ethyl 2-(4-fluoropentylsulfanyl)propanoate.
What is the SMILES notation for ethyl 2-(4-fluoropentylsulfanyl)propanoate?
The canonical SMILES for ethyl 2-(4-fluoropentylsulfanyl)propanoate is CCOC(=O)C(C)SCCCC(C)F.
What is the InChIKey of ethyl 2-(4-fluoropentylsulfanyl)propanoate?
The InChIKey is WHFKKDQQNXAEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19FO2S/c1-4-13-10(12)9(3)14-7-5-6-8(2)11/h8-9H,4-7H2,1-3H3.
What are the key properties of ethyl 2-(4-fluoropentylsulfanyl)propanoate?
ethyl 2-(4-fluoropentylsulfanyl)propanoate has a molecular weight of 222.32 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluoropentylsulfanyl)propanoate is sourced from PubChem (CID 87339803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).