prop-1-enyl 2-sulfanylpropanoate

C6H10O2S — CID 140996496

IUPACprop-1-enyl 2-sulfanylpropanoate
SMILESCC=COC(=O)C(C)S
InChIInChI=1S/C6H10O2S/c1-3-4-8-6(7)5(2)9/h3-5,9H,1-2H3
InChIKeyQIBKHZCCRONPRF-UHFFFAOYSA-N
MW146.21 g/mol
LogP1.38
Rot. Bonds2

About prop-1-enyl 2-sulfanylpropanoate

prop-1-enyl 2-sulfanylpropanoate (PubChem CID 140996496) has the molecular formula C6H10O2S and a molecular weight of 146.21 g/mol. Its IUPAC name is prop-1-enyl 2-sulfanylpropanoate.

Molecular Properties

Compound Nameprop-1-enyl 2-sulfanylpropanoate
PubChem CID140996496
Molecular FormulaC6H10O2S
Molecular Weight146.21 g/mol
Exact Mass146.04
IUPAC Nameprop-1-enyl 2-sulfanylpropanoate
SMILESCC=COC(=O)C(C)S
InChIInChI=1S/C6H10O2S/c1-3-4-8-6(7)5(2)9/h3-5,9H,1-2H3
InChIKeyQIBKHZCCRONPRF-UHFFFAOYSA-N
XLogP1.38
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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

Prop-2-en-1-yl 2-sulfanylpropanoate
CID 548368
[(E)-3-methylsulfanylprop-1-enyl] acetate
CID 21286967
1-Acetoxy-3-methylthiopropene
CID 54439354
3-Methylsulfanylprop-1-enyl propanoate
CID 54472009
3-sulfanyl-3H-furan-2-one
CID 85650988
[(E)-prop-1-enyl] 2-sulfanylacetate
CID 87590908
Propa-1,2-dienyl 3-sulfanylpropanoate
CID 88558629
[(Z)-3-methylsulfanylprop-1-enyl] propanoate
CID 88643795
[(Z)-3-methylsulfanylprop-1-enyl] acetate
CID 88644152
Prop-1-enyl 2-sulfanylacetate
CID 90848179
Prop-1-enyl 3-sulfanylpropanoate
CID 90977130
Ethenyl 3-sulfanylpropanoate
CID 139945468

Frequently Asked Questions

What is the IUPAC name of prop-1-enyl 2-sulfanylpropanoate?
The IUPAC name of prop-1-enyl 2-sulfanylpropanoate (CID 140996496) is prop-1-enyl 2-sulfanylpropanoate.
What is the SMILES notation for prop-1-enyl 2-sulfanylpropanoate?
The canonical SMILES for prop-1-enyl 2-sulfanylpropanoate is CC=COC(=O)C(C)S.
What is the InChIKey of prop-1-enyl 2-sulfanylpropanoate?
The InChIKey is QIBKHZCCRONPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S/c1-3-4-8-6(7)5(2)9/h3-5,9H,1-2H3.
What are the key properties of prop-1-enyl 2-sulfanylpropanoate?
prop-1-enyl 2-sulfanylpropanoate has a molecular weight of 146.21 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-enyl 2-sulfanylpropanoate is sourced from PubChem (CID 140996496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).