3-fluoropropylsulfanyl butanoate

C7H13FO2S — CID 174722038

IUPAC3-fluoropropylsulfanyl butanoate
SMILESCCCC(=O)OSCCCF
InChIInChI=1S/C7H13FO2S/c1-2-4-7(9)10-11-6-3-5-8/h2-6H2,1H3
InChIKeyFSCYMWYSYLSZPP-UHFFFAOYSA-N
MW180.24 g/mol
LogP2.34
Rot. Bonds6

About 3-fluoropropylsulfanyl butanoate

3-fluoropropylsulfanyl butanoate (PubChem CID 174722038) has the molecular formula C7H13FO2S and a molecular weight of 180.24 g/mol. Its IUPAC name is 3-fluoropropylsulfanyl butanoate.

Molecular Properties

Compound Name3-fluoropropylsulfanyl butanoate
PubChem CID174722038
Molecular FormulaC7H13FO2S
Molecular Weight180.24 g/mol
Exact Mass180.06
IUPAC Name3-fluoropropylsulfanyl butanoate
SMILESCCCC(=O)OSCCCF
InChIInChI=1S/C7H13FO2S/c1-2-4-7(9)10-11-6-3-5-8/h2-6H2,1H3
InChIKeyFSCYMWYSYLSZPP-UHFFFAOYSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.24
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Methyl-thio butyrate
CID 19823115
3-Fluoropropylsulfanyl propanoate
CID 174648356
3-Fluoropropylsulfanyl 3-methylbutanoate
CID 174648397
3-Fluoropropylsulfanyl pentanoate
CID 174648405
3-Fluoropropylsulfonyl butanoate
CID 174722055
Methyl 4-fluoro-2-hydroxysulfanylbutanoate
CID 23623300
Propylsulfanyl propanoate
CID 20143888
Butan-2-ylsulfanyl propanoate
CID 57189829
Ethylsulfanyl propanoate
CID 88013981
Butylsulfanyl propanoate
CID 88168909
Ethylsulfanyl butanoate
CID 154121284
Acetylsulfanyl butanoate
CID 154382523

Frequently Asked Questions

What is the IUPAC name of 3-fluoropropylsulfanyl butanoate?
The IUPAC name of 3-fluoropropylsulfanyl butanoate (CID 174722038) is 3-fluoropropylsulfanyl butanoate.
What is the SMILES notation for 3-fluoropropylsulfanyl butanoate?
The canonical SMILES for 3-fluoropropylsulfanyl butanoate is CCCC(=O)OSCCCF.
What is the InChIKey of 3-fluoropropylsulfanyl butanoate?
The InChIKey is FSCYMWYSYLSZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13FO2S/c1-2-4-7(9)10-11-6-3-5-8/h2-6H2,1H3.
What are the key properties of 3-fluoropropylsulfanyl butanoate?
3-fluoropropylsulfanyl butanoate has a molecular weight of 180.24 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoropropylsulfanyl butanoate is sourced from PubChem (CID 174722038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).