ethyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate

C11H21FO2S — CID 87340848

IUPACethyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)SCCCF
InChIInChI=1S/C11H21FO2S/c1-4-14-11(13)10(8-9(2)3)15-7-5-6-12/h9-10H,4-8H2,1-3H3
InChIKeySVPXULWPTXKNKC-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.06
Rot. Bonds8

About ethyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate

ethyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate (PubChem CID 87340848) has the molecular formula C11H21FO2S and a molecular weight of 236.35 g/mol. Its IUPAC name is ethyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate
PubChem CID87340848
Molecular FormulaC11H21FO2S
Molecular Weight236.35 g/mol
Exact Mass236.12
IUPAC Nameethyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)SCCCF
InChIInChI=1S/C11H21FO2S/c1-4-14-11(13)10(8-9(2)3)15-7-5-6-12/h9-10H,4-8H2,1-3H3
InChIKeySVPXULWPTXKNKC-UHFFFAOYSA-N
XLogP3.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.06
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-(5-fluoropentylsulfanyl)-4-methylpentanoate
CID 87341836
ethyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate
CID 87339930
ethyl 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoate
CID 87340075
2-(6-fluorohexylsulfanyl)-4-methylpentanoic acid
CID 87341359
propyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate
CID 87341708
ethyl 2-(3-aminopropylsulfanyl)pentanoate
CID 83038657
butyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate
CID 87340032
propyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
CID 87340124
2-methylpropyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate
CID 87341058
butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-4-methylpentanoate
CID 87341357
butyl 2-(5-fluoropentylsulfanyl)hexanoate
CID 87342064
propyl 2-(6-fluorohexylsulfanyl)heptanoate
CID 87340214

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate?
The IUPAC name of ethyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate (CID 87340848) is ethyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate.
What is the SMILES notation for ethyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate?
The canonical SMILES for ethyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate is CCOC(=O)C(CC(C)C)SCCCF.
What is the InChIKey of ethyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate?
The InChIKey is SVPXULWPTXKNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21FO2S/c1-4-14-11(13)10(8-9(2)3)15-7-5-6-12/h9-10H,4-8H2,1-3H3.
What are the key properties of ethyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate?
ethyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate has a molecular weight of 236.35 g/mol, XLogP of 3.06, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate is sourced from PubChem (CID 87340848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).