(3-fluoro-4-sulfanylbutyl) prop-2-enoate

C7H11FO2S — CID 170123166

IUPAC(3-fluoro-4-sulfanylbutyl) prop-2-enoate
SMILESC=CC(=O)OCCC(F)CS
InChIInChI=1S/C7H11FO2S/c1-2-7(9)10-4-3-6(8)5-11/h2,6,11H,1,3-5H2
InChIKeyNEYVTOOVZMTSEP-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.37
Rot. Bonds5

About (3-fluoro-4-sulfanylbutyl) prop-2-enoate

(3-fluoro-4-sulfanylbutyl) prop-2-enoate (PubChem CID 170123166) has the molecular formula C7H11FO2S and a molecular weight of 178.23 g/mol. Its IUPAC name is (3-fluoro-4-sulfanylbutyl) prop-2-enoate.

Molecular Properties

Compound Name(3-fluoro-4-sulfanylbutyl) prop-2-enoate
PubChem CID170123166
Molecular FormulaC7H11FO2S
Molecular Weight178.23 g/mol
Exact Mass178.05
IUPAC Name(3-fluoro-4-sulfanylbutyl) prop-2-enoate
SMILESC=CC(=O)OCCC(F)CS
InChIInChI=1S/C7H11FO2S/c1-2-7(9)10-4-3-6(8)5-11/h2,6,11H,1,3-5H2
InChIKeyNEYVTOOVZMTSEP-UHFFFAOYSA-N
XLogP1.37
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-sulfanylbutyl) prop-2-enoate?
The IUPAC name of (3-fluoro-4-sulfanylbutyl) prop-2-enoate (CID 170123166) is (3-fluoro-4-sulfanylbutyl) prop-2-enoate.
What is the SMILES notation for (3-fluoro-4-sulfanylbutyl) prop-2-enoate?
The canonical SMILES for (3-fluoro-4-sulfanylbutyl) prop-2-enoate is C=CC(=O)OCCC(F)CS.
What is the InChIKey of (3-fluoro-4-sulfanylbutyl) prop-2-enoate?
The InChIKey is NEYVTOOVZMTSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FO2S/c1-2-7(9)10-4-3-6(8)5-11/h2,6,11H,1,3-5H2.
What are the key properties of (3-fluoro-4-sulfanylbutyl) prop-2-enoate?
(3-fluoro-4-sulfanylbutyl) prop-2-enoate has a molecular weight of 178.23 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-sulfanylbutyl) prop-2-enoate is sourced from PubChem (CID 170123166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).