2,2-bis(sulfanyl)ethyl prop-2-enoate

C5H8O2S2 — CID 150173166

IUPAC2,2-bis(sulfanyl)ethyl prop-2-enoate
SMILESC=CC(=O)OCC(S)S
InChIInChI=1S/C5H8O2S2/c1-2-4(6)7-3-5(8)9/h2,5,8-9H,1,3H2
InChIKeyFJVYBEVFVMOXHA-UHFFFAOYSA-N
MW164.25 g/mol
LogP0.90
Rot. Bonds3

About 2,2-bis(sulfanyl)ethyl prop-2-enoate

2,2-bis(sulfanyl)ethyl prop-2-enoate (PubChem CID 150173166) has the molecular formula C5H8O2S2 and a molecular weight of 164.25 g/mol. Its IUPAC name is 2,2-bis(sulfanyl)ethyl prop-2-enoate.

Molecular Properties

Compound Name2,2-bis(sulfanyl)ethyl prop-2-enoate
PubChem CID150173166
Molecular FormulaC5H8O2S2
Molecular Weight164.25 g/mol
Exact Mass164.00
IUPAC Name2,2-bis(sulfanyl)ethyl prop-2-enoate
SMILESC=CC(=O)OCC(S)S
InChIInChI=1S/C5H8O2S2/c1-2-4(6)7-3-5(8)9/h2,5,8-9H,1,3H2
InChIKeyFJVYBEVFVMOXHA-UHFFFAOYSA-N
XLogP0.90
TPSA26.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-2-sulfanylethyl) prop-2-enoate
CID 150473785
(2-hydroxy-3-sulfanylpropyl) prop-2-enoate
CID 90160037
2-hydroxy-3-prop-2-enoyloxypropanoic acid
CID 118523879
(3-bromo-2-hydroxypropyl) prop-2-enoate
CID 54425888
trimethyl(1-prop-2-enoyloxypropan-2-yl)azanium chloride
CID 87502467
(4-hydroxy-5-prop-2-enoyloxypentyl) prop-2-enoate
CID 19429008
[(2S)-2-hydroxybutyl] prop-2-enoate
CID 141242121
[2-hydroxy-3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]propyl] prop-2-enoate;methane
CID 158073431
[(2R,3R)-2,3,4-trihydroxybutyl] prop-2-enoate
CID 87646128
[2-methyl-3-(2-methyl-3-prop-2-enoyloxypropoxy)carbonyloxypropyl] prop-2-enoate
CID 139835678
2,3-dibromopropyl prop-2-enoate
CID 29728
(3-buta-1,3-dien-2-yloxy-2-hydroxypropyl) prop-2-enoate
CID 176752228

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(sulfanyl)ethyl prop-2-enoate?
The IUPAC name of 2,2-bis(sulfanyl)ethyl prop-2-enoate (CID 150173166) is 2,2-bis(sulfanyl)ethyl prop-2-enoate.
What is the SMILES notation for 2,2-bis(sulfanyl)ethyl prop-2-enoate?
The canonical SMILES for 2,2-bis(sulfanyl)ethyl prop-2-enoate is C=CC(=O)OCC(S)S.
What is the InChIKey of 2,2-bis(sulfanyl)ethyl prop-2-enoate?
The InChIKey is FJVYBEVFVMOXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2S2/c1-2-4(6)7-3-5(8)9/h2,5,8-9H,1,3H2.
What are the key properties of 2,2-bis(sulfanyl)ethyl prop-2-enoate?
2,2-bis(sulfanyl)ethyl prop-2-enoate has a molecular weight of 164.25 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(sulfanyl)ethyl prop-2-enoate is sourced from PubChem (CID 150173166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).