3-sulfanylpropyl prop-2-enoate

C6H10O2S — CID 10351828

IUPAC3-sulfanylpropyl prop-2-enoate
SMILESC=CC(=O)OCCCS
InChIInChI=1S/C6H10O2S/c1-2-6(7)8-4-3-5-9/h2,9H,1,3-5H2
InChIKeyDQSNECNMKBTWCE-UHFFFAOYSA-N
MW146.21 g/mol
LogP1.04
Rot. Bonds4

About 3-sulfanylpropyl prop-2-enoate

3-sulfanylpropyl prop-2-enoate (PubChem CID 10351828) has the molecular formula C6H10O2S and a molecular weight of 146.21 g/mol. Its IUPAC name is 3-sulfanylpropyl prop-2-enoate.

Molecular Properties

Compound Name3-sulfanylpropyl prop-2-enoate
PubChem CID10351828
Molecular FormulaC6H10O2S
Molecular Weight146.21 g/mol
Exact Mass146.04
IUPAC Name3-sulfanylpropyl prop-2-enoate
SMILESC=CC(=O)OCCCS
InChIInChI=1S/C6H10O2S/c1-2-6(7)8-4-3-5-9/h2,9H,1,3-5H2
InChIKeyDQSNECNMKBTWCE-UHFFFAOYSA-N
XLogP1.04
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.21
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-(methylthio)-2-propenoate, (2E)-
CID 5369325
Ethyl 3-(methylthio)-2-propenoate, (2Z)-
CID 5369326
2-(Methylthio)ethyl acrylate
CID 20973
2-Propenoic acid, 1,1'-(thiodi-2,1-ethanediyl) ester
CID 88213
Ethyl 3-methylsulfanylprop-2-enoate
CID 518791
Butyl beta-(methylthio)acrylate
CID 71587283
Methyl 3-(methylthio)-(E)-2-propenoate
CID 5369323
2-(Ethylthio)ethyl acrylate
CID 27134
Methyl 3-(methylthio)-(Z)-2-propenoate
CID 5369322
Prop-2-enyl 2-sulfanylacetate
CID 11480467
Thioglycidyl acrylate
CID 21987925
S-methyl thioethylacrylate
CID 22596663

Frequently Asked Questions

What is the IUPAC name of 3-sulfanylpropyl prop-2-enoate?
The IUPAC name of 3-sulfanylpropyl prop-2-enoate (CID 10351828) is 3-sulfanylpropyl prop-2-enoate.
What is the SMILES notation for 3-sulfanylpropyl prop-2-enoate?
The canonical SMILES for 3-sulfanylpropyl prop-2-enoate is C=CC(=O)OCCCS.
What is the InChIKey of 3-sulfanylpropyl prop-2-enoate?
The InChIKey is DQSNECNMKBTWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S/c1-2-6(7)8-4-3-5-9/h2,9H,1,3-5H2.
What are the key properties of 3-sulfanylpropyl prop-2-enoate?
3-sulfanylpropyl prop-2-enoate has a molecular weight of 146.21 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylpropyl prop-2-enoate is sourced from PubChem (CID 10351828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).