3-fluoropropylsulfanyl 3-methylbutanoate

C8H15FO2S — CID 174648397

IUPAC3-fluoropropylsulfanyl 3-methylbutanoate
SMILESCC(C)CC(=O)OSCCCF
InChIInChI=1S/C8H15FO2S/c1-7(2)6-8(10)11-12-5-3-4-9/h7H,3-6H2,1-2H3
InChIKeyZVQDUBFRILMTGE-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.58
Rot. Bonds6

About 3-fluoropropylsulfanyl 3-methylbutanoate

3-fluoropropylsulfanyl 3-methylbutanoate (PubChem CID 174648397) has the molecular formula C8H15FO2S and a molecular weight of 194.27 g/mol. Its IUPAC name is 3-fluoropropylsulfanyl 3-methylbutanoate.

Molecular Properties

Compound Name3-fluoropropylsulfanyl 3-methylbutanoate
PubChem CID174648397
Molecular FormulaC8H15FO2S
Molecular Weight194.27 g/mol
Exact Mass194.08
IUPAC Name3-fluoropropylsulfanyl 3-methylbutanoate
SMILESCC(C)CC(=O)OSCCCF
InChIInChI=1S/C8H15FO2S/c1-7(2)6-8(10)11-12-5-3-4-9/h7H,3-6H2,1-2H3
InChIKeyZVQDUBFRILMTGE-UHFFFAOYSA-N
XLogP2.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.58
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

b-Dimethyl-sulphoniopropionate
CID 129690634
3-Fluoropropylsulfanyl 4-methylpentanoate
CID 174648406
3-Fluoropropylsulfonyl 3-methylbutanoate
CID 174660127
3-Fluoropropylsulfanyl butanoate
CID 174722038
Ethylsulfanyl 2-ethylbutanoate
CID 480020
5-Methyloxathian-6-one
CID 66957430
2-Methyl-3-sulfanylbutanoate
CID 20062079
2-(Sulfanylmethyl)butanoate
CID 22075698
Butylsulfanyl 3-methylbutanoate
CID 144069314

Frequently Asked Questions

What is the IUPAC name of 3-fluoropropylsulfanyl 3-methylbutanoate?
The IUPAC name of 3-fluoropropylsulfanyl 3-methylbutanoate (CID 174648397) is 3-fluoropropylsulfanyl 3-methylbutanoate.
What is the SMILES notation for 3-fluoropropylsulfanyl 3-methylbutanoate?
The canonical SMILES for 3-fluoropropylsulfanyl 3-methylbutanoate is CC(C)CC(=O)OSCCCF.
What is the InChIKey of 3-fluoropropylsulfanyl 3-methylbutanoate?
The InChIKey is ZVQDUBFRILMTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15FO2S/c1-7(2)6-8(10)11-12-5-3-4-9/h7H,3-6H2,1-2H3.
What are the key properties of 3-fluoropropylsulfanyl 3-methylbutanoate?
3-fluoropropylsulfanyl 3-methylbutanoate has a molecular weight of 194.27 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoropropylsulfanyl 3-methylbutanoate is sourced from PubChem (CID 174648397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).