2-(2-hydroxy-3-sulfanylpropyl)sulfanylethyl prop-2-enoate

C8H14O3S2 — CID 178068417

IUPAC2-(2-hydroxy-3-sulfanylpropyl)sulfanylethyl prop-2-enoate
SMILESC=CC(=O)OCCSCC(O)CS
InChIInChI=1S/C8H14O3S2/c1-2-8(10)11-3-4-13-6-7(9)5-12/h2,7,9,12H,1,3-6H2
InChIKeyYREJHIOUNOYAEG-UHFFFAOYSA-N
MW222.33 g/mol
LogP0.74
Rot. Bonds7

About 2-(2-hydroxy-3-sulfanylpropyl)sulfanylethyl prop-2-enoate

2-(2-hydroxy-3-sulfanylpropyl)sulfanylethyl prop-2-enoate (PubChem CID 178068417) has the molecular formula C8H14O3S2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-(2-hydroxy-3-sulfanylpropyl)sulfanylethyl prop-2-enoate.

Molecular Properties

Compound Name2-(2-hydroxy-3-sulfanylpropyl)sulfanylethyl prop-2-enoate
PubChem CID178068417
Molecular FormulaC8H14O3S2
Molecular Weight222.33 g/mol
Exact Mass222.04
IUPAC Name2-(2-hydroxy-3-sulfanylpropyl)sulfanylethyl prop-2-enoate
SMILESC=CC(=O)OCCSCC(O)CS
InChIInChI=1S/C8H14O3S2/c1-2-8(10)11-3-4-13-6-7(9)5-12/h2,7,9,12H,1,3-6H2
InChIKeyYREJHIOUNOYAEG-UHFFFAOYSA-N
XLogP0.74
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(2-hydroxy-3-sulfanylpropyl) prop-2-enoate
CID 90160037
2-prop-2-enylsulfanylethyl prop-2-enoate
CID 14957377
2-propan-2-ylsulfanylethyl prop-2-enoate
CID 58422252
2-(2-prop-2-enoyloxyethylsulfanyl)ethylphosphonic acid
CID 137435024
2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
2-[1-[1-(2-prop-2-enoyloxyethylsulfanyl)ethoxy]ethylsulfanyl]ethyl prop-2-enoate
CID 23044364
2-[1-[1-(2-prop-2-enoyloxyethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethyl prop-2-enoate
CID 23044366
2-(2-methoxyethyldisulfanyl)ethyl prop-2-enoate
CID 139453919
2-[bis(2-prop-2-enoyloxyethylsulfanyl)phosphinothioylsulfanyl]ethyl prop-2-enoate
CID 170529188
6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate;2-(2-prop-2-enoyloxyethylsulfanyl)ethyl prop-2-enoate
CID 158479065
(4-hydroxy-5-prop-2-enoyloxypentyl) prop-2-enoate
CID 19429008
2-(1,4-dithian-2-ylmethylsulfanyl)ethyl prop-2-enoate
CID 154311936

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-3-sulfanylpropyl)sulfanylethyl prop-2-enoate?
The IUPAC name of 2-(2-hydroxy-3-sulfanylpropyl)sulfanylethyl prop-2-enoate (CID 178068417) is 2-(2-hydroxy-3-sulfanylpropyl)sulfanylethyl prop-2-enoate.
What is the SMILES notation for 2-(2-hydroxy-3-sulfanylpropyl)sulfanylethyl prop-2-enoate?
The canonical SMILES for 2-(2-hydroxy-3-sulfanylpropyl)sulfanylethyl prop-2-enoate is C=CC(=O)OCCSCC(O)CS.
What is the InChIKey of 2-(2-hydroxy-3-sulfanylpropyl)sulfanylethyl prop-2-enoate?
The InChIKey is YREJHIOUNOYAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S2/c1-2-8(10)11-3-4-13-6-7(9)5-12/h2,7,9,12H,1,3-6H2.
What are the key properties of 2-(2-hydroxy-3-sulfanylpropyl)sulfanylethyl prop-2-enoate?
2-(2-hydroxy-3-sulfanylpropyl)sulfanylethyl prop-2-enoate has a molecular weight of 222.33 g/mol, XLogP of 0.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-3-sulfanylpropyl)sulfanylethyl prop-2-enoate is sourced from PubChem (CID 178068417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).