butyl 2-(3-fluoropropylsulfanyl)pentanoate

C12H23FO2S — CID 87339677

IUPACbutyl 2-(3-fluoropropylsulfanyl)pentanoate
SMILESCCCCOC(=O)C(CCC)SCCCF
InChIInChI=1S/C12H23FO2S/c1-3-5-9-15-12(14)11(7-4-2)16-10-6-8-13/h11H,3-10H2,1-2H3
InChIKeyQSTQYOPCLDNBEV-UHFFFAOYSA-N
MW250.38 g/mol
LogP3.59
Rot. Bonds10

About butyl 2-(3-fluoropropylsulfanyl)pentanoate

butyl 2-(3-fluoropropylsulfanyl)pentanoate (PubChem CID 87339677) has the molecular formula C12H23FO2S and a molecular weight of 250.38 g/mol. Its IUPAC name is butyl 2-(3-fluoropropylsulfanyl)pentanoate.

Molecular Properties

Compound Namebutyl 2-(3-fluoropropylsulfanyl)pentanoate
PubChem CID87339677
Molecular FormulaC12H23FO2S
Molecular Weight250.38 g/mol
Exact Mass250.14
IUPAC Namebutyl 2-(3-fluoropropylsulfanyl)pentanoate
SMILESCCCCOC(=O)C(CCC)SCCCF
InChIInChI=1S/C12H23FO2S/c1-3-5-9-15-12(14)11(7-4-2)16-10-6-8-13/h11H,3-10H2,1-2H3
InChIKeyQSTQYOPCLDNBEV-UHFFFAOYSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.59
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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Frequently Asked Questions

What is the IUPAC name of butyl 2-(3-fluoropropylsulfanyl)pentanoate?
The IUPAC name of butyl 2-(3-fluoropropylsulfanyl)pentanoate (CID 87339677) is butyl 2-(3-fluoropropylsulfanyl)pentanoate.
What is the SMILES notation for butyl 2-(3-fluoropropylsulfanyl)pentanoate?
The canonical SMILES for butyl 2-(3-fluoropropylsulfanyl)pentanoate is CCCCOC(=O)C(CCC)SCCCF.
What is the InChIKey of butyl 2-(3-fluoropropylsulfanyl)pentanoate?
The InChIKey is QSTQYOPCLDNBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23FO2S/c1-3-5-9-15-12(14)11(7-4-2)16-10-6-8-13/h11H,3-10H2,1-2H3.
What are the key properties of butyl 2-(3-fluoropropylsulfanyl)pentanoate?
butyl 2-(3-fluoropropylsulfanyl)pentanoate has a molecular weight of 250.38 g/mol, XLogP of 3.59, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(3-fluoropropylsulfanyl)pentanoate is sourced from PubChem (CID 87339677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).