but-1-enyl 2-sulfanylacetate

C6H10O2S — CID 140996495

IUPACbut-1-enyl 2-sulfanylacetate
SMILESCCC=COC(=O)CS
InChIInChI=1S/C6H10O2S/c1-2-3-4-8-6(7)5-9/h3-4,9H,2,5H2,1H3
InChIKeyUCXFIQCYIXGVCV-UHFFFAOYSA-N
MW146.21 g/mol
LogP1.38
Rot. Bonds3

About but-1-enyl 2-sulfanylacetate

but-1-enyl 2-sulfanylacetate (PubChem CID 140996495) has the molecular formula C6H10O2S and a molecular weight of 146.21 g/mol. Its IUPAC name is but-1-enyl 2-sulfanylacetate.

Molecular Properties

Compound Namebut-1-enyl 2-sulfanylacetate
PubChem CID140996495
Molecular FormulaC6H10O2S
Molecular Weight146.21 g/mol
Exact Mass146.04
IUPAC Namebut-1-enyl 2-sulfanylacetate
SMILESCCC=COC(=O)CS
InChIInChI=1S/C6H10O2S/c1-2-3-4-8-6(7)5-9/h3-4,9H,2,5H2,1H3
InChIKeyUCXFIQCYIXGVCV-UHFFFAOYSA-N
XLogP1.38
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.21
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

bis(but-1-enyl) hexanedioate
CID 154102434
dec-1-enyl 2-sulfanylacetate
CID 175348578
[(E)-prop-1-enyl] 2-sulfanylacetate
CID 87590908
[(Z)-prop-1-enyl] 2-sulfanylacetate
CID 173115431
but-1-enyl acetate;hydrofluoride
CID 172761898
10-but-1-enoxy-10-oxodecanoic acid
CID 141244571
azane;[(E)-but-1-enyl] octadecanoate;ethene
CID 173420288
[(E)-but-1-enyl] dec-9-enoate
CID 140786901
[(E)-but-1-enyl] (Z)-octadec-9-enoate
CID 140786894
methanethioyl 2-sulfanylacetate
CID 174854557
hexa-1,3-dienyl butanoate
CID 140756299
octadeca-9,12,15-trienyl 2-sulfanylacetate
CID 54295287

Frequently Asked Questions

What is the IUPAC name of but-1-enyl 2-sulfanylacetate?
The IUPAC name of but-1-enyl 2-sulfanylacetate (CID 140996495) is but-1-enyl 2-sulfanylacetate.
What is the SMILES notation for but-1-enyl 2-sulfanylacetate?
The canonical SMILES for but-1-enyl 2-sulfanylacetate is CCC=COC(=O)CS.
What is the InChIKey of but-1-enyl 2-sulfanylacetate?
The InChIKey is UCXFIQCYIXGVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S/c1-2-3-4-8-6(7)5-9/h3-4,9H,2,5H2,1H3.
What are the key properties of but-1-enyl 2-sulfanylacetate?
but-1-enyl 2-sulfanylacetate has a molecular weight of 146.21 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-enyl 2-sulfanylacetate is sourced from PubChem (CID 140996495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).