[(E)-prop-1-enyl] 2-sulfanylacetate

C5H8O2S — CID 87590908

IUPAC[(E)-prop-1-enyl] 2-sulfanylacetate
SMILESC/C=C/OC(=O)CS
InChIInChI=1S/C5H8O2S/c1-2-3-7-5(6)4-8/h2-3,8H,4H2,1H3/b3-2+
InChIKeyREVCBZWBLZWPTL-NSCUHMNNSA-N
MW132.18 g/mol
LogP0.99
Rot. Bonds2

About [(E)-prop-1-enyl] 2-sulfanylacetate

[(E)-prop-1-enyl] 2-sulfanylacetate (PubChem CID 87590908) has the molecular formula C5H8O2S and a molecular weight of 132.18 g/mol. Its IUPAC name is [(E)-prop-1-enyl] 2-sulfanylacetate.

Molecular Properties

Compound Name[(E)-prop-1-enyl] 2-sulfanylacetate
PubChem CID87590908
Molecular FormulaC5H8O2S
Molecular Weight132.18 g/mol
Exact Mass132.02
IUPAC Name[(E)-prop-1-enyl] 2-sulfanylacetate
SMILESC/C=C/OC(=O)CS
InChIInChI=1S/C5H8O2S/c1-2-3-7-5(6)4-8/h2-3,8H,4H2,1H3/b3-2+
InChIKeyREVCBZWBLZWPTL-NSCUHMNNSA-N
XLogP0.99
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.18
LogP ≤ 50.99
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

[(Z)-prop-1-enyl] 2-sulfanylacetate
CID 173115431
but-1-enyl 2-sulfanylacetate
CID 140996495
bis(prop-1-enyl) pentanedioate
CID 91189308
methanethioyl 2-sulfanylacetate
CID 174854557
dec-1-enyl 2-sulfanylacetate
CID 175348578
prop-1-enyl dodecanoate
CID 87388098
[(E)-prop-1-enyl] dodecanoate
CID 140543660
[(E)-prop-1-enyl] acetate
CID 637917
lithium;bis(prop-1-enyl) carbonate;hydride
CID 174406437
prop-1-enyl 2,2-diethylbutanoate
CID 171785372
acetic acid;bis(prop-1-enyl) carbonate
CID 174787806
(E)-prop-1-en-1-ol;[(E)-prop-1-enyl] acetate
CID 176895749

Frequently Asked Questions

What is the IUPAC name of [(E)-prop-1-enyl] 2-sulfanylacetate?
The IUPAC name of [(E)-prop-1-enyl] 2-sulfanylacetate (CID 87590908) is [(E)-prop-1-enyl] 2-sulfanylacetate.
What is the SMILES notation for [(E)-prop-1-enyl] 2-sulfanylacetate?
The canonical SMILES for [(E)-prop-1-enyl] 2-sulfanylacetate is C/C=C/OC(=O)CS.
What is the InChIKey of [(E)-prop-1-enyl] 2-sulfanylacetate?
The InChIKey is REVCBZWBLZWPTL-NSCUHMNNSA-N. The full InChI is InChI=1S/C5H8O2S/c1-2-3-7-5(6)4-8/h2-3,8H,4H2,1H3/b3-2+.
What are the key properties of [(E)-prop-1-enyl] 2-sulfanylacetate?
[(E)-prop-1-enyl] 2-sulfanylacetate has a molecular weight of 132.18 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-prop-1-enyl] 2-sulfanylacetate is sourced from PubChem (CID 87590908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).