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

C6H10O3S — CID 90160037

IUPAC(2-hydroxy-3-sulfanylpropyl) prop-2-enoate
SMILESC=CC(=O)OCC(O)CS
InChIInChI=1S/C6H10O3S/c1-2-6(8)9-3-5(7)4-10/h2,5,7,10H,1,3-4H2
InChIKeyAFIKPCRNQLAVSN-UHFFFAOYSA-N
MW162.21 g/mol
LogP0.01
Rot. Bonds4

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

(2-hydroxy-3-sulfanylpropyl) prop-2-enoate (PubChem CID 90160037) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is (2-hydroxy-3-sulfanylpropyl) prop-2-enoate.

Molecular Properties

Compound Name(2-hydroxy-3-sulfanylpropyl) prop-2-enoate
PubChem CID90160037
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Name(2-hydroxy-3-sulfanylpropyl) prop-2-enoate
SMILESC=CC(=O)OCC(O)CS
InChIInChI=1S/C6H10O3S/c1-2-6(8)9-3-5(7)4-10/h2,5,7,10H,1,3-4H2
InChIKeyAFIKPCRNQLAVSN-UHFFFAOYSA-N
XLogP0.01
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-bromo-2-hydroxypropyl) prop-2-enoate
CID 54425888
[(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
(2-hydroxy-2-sulfanylethyl) prop-2-enoate
CID 150473785
(3-buta-1,3-dien-2-yloxy-2-hydroxypropyl) prop-2-enoate
CID 176752228
2,2-bis(sulfanyl)ethyl prop-2-enoate
CID 150173166
(Z)-4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-4-oxobut-2-enoic acid
CID 90382332
(4,4-difluoro-2,6-dihydroxy-7-prop-2-enoyloxyheptyl) prop-2-enoate
CID 155788262
(4-hydroxy-5-prop-2-enoyloxypentyl) prop-2-enoate
CID 19429008
2-(2-hydroxy-3-sulfanylpropyl)sulfanylethyl prop-2-enoate
CID 178068417
2-hydroxy-3-prop-2-enoyloxypropanoic acid
CID 118523879
(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylpropanoate
CID 88553143

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-sulfanylpropyl) prop-2-enoate?
The IUPAC name of (2-hydroxy-3-sulfanylpropyl) prop-2-enoate (CID 90160037) is (2-hydroxy-3-sulfanylpropyl) prop-2-enoate.
What is the SMILES notation for (2-hydroxy-3-sulfanylpropyl) prop-2-enoate?
The canonical SMILES for (2-hydroxy-3-sulfanylpropyl) prop-2-enoate is C=CC(=O)OCC(O)CS.
What is the InChIKey of (2-hydroxy-3-sulfanylpropyl) prop-2-enoate?
The InChIKey is AFIKPCRNQLAVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c1-2-6(8)9-3-5(7)4-10/h2,5,7,10H,1,3-4H2.
What are the key properties of (2-hydroxy-3-sulfanylpropyl) prop-2-enoate?
(2-hydroxy-3-sulfanylpropyl) prop-2-enoate has a molecular weight of 162.21 g/mol, XLogP of 0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-sulfanylpropyl) prop-2-enoate is sourced from PubChem (CID 90160037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).