ethyl (Z)-2-hydroxy-3-sulfanylprop-2-enoate

C5H8O3S — CID 90233664

IUPACethyl (Z)-2-hydroxy-3-sulfanylprop-2-enoate
SMILESCCOC(=O)/C(O)=C/S
InChIInChI=1S/C5H8O3S/c1-2-8-5(7)4(6)3-9/h3,6,9H,2H2,1H3/b4-3-
InChIKeyXQXKEXMYCISKCO-ARJAWSKDSA-N
MW148.18 g/mol
LogP0.88
Rot. Bonds2

About ethyl (Z)-2-hydroxy-3-sulfanylprop-2-enoate

ethyl (Z)-2-hydroxy-3-sulfanylprop-2-enoate (PubChem CID 90233664) has the molecular formula C5H8O3S and a molecular weight of 148.18 g/mol. Its IUPAC name is ethyl (Z)-2-hydroxy-3-sulfanylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-hydroxy-3-sulfanylprop-2-enoate
PubChem CID90233664
Molecular FormulaC5H8O3S
Molecular Weight148.18 g/mol
Exact Mass148.02
IUPAC Nameethyl (Z)-2-hydroxy-3-sulfanylprop-2-enoate
SMILESCCOC(=O)/C(O)=C/S
InChIInChI=1S/C5H8O3S/c1-2-8-5(7)4(6)3-9/h3,6,9H,2H2,1H3/b4-3-
InChIKeyXQXKEXMYCISKCO-ARJAWSKDSA-N
XLogP0.88
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.18
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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ethyl (Z)-4-(diethylamino)-2-hydroxy-4-oxobut-2-enoate
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CID 101172123
carbonothioic O,S-acid;ethyl carbamate
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ethyl (Z)-3-(2,3-dihydroxypropylsulfanyl)-2-hydroxyprop-2-enoate
CID 87713325
ethyl (Z)-2-hydroxy-5,5-dimethoxy-4-oxohex-2-enoate
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CID 71309469
ethyl 2-diazobut-3-enoate
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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-hydroxy-3-sulfanylprop-2-enoate?
The IUPAC name of ethyl (Z)-2-hydroxy-3-sulfanylprop-2-enoate (CID 90233664) is ethyl (Z)-2-hydroxy-3-sulfanylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-hydroxy-3-sulfanylprop-2-enoate?
The canonical SMILES for ethyl (Z)-2-hydroxy-3-sulfanylprop-2-enoate is CCOC(=O)/C(O)=C/S.
What is the InChIKey of ethyl (Z)-2-hydroxy-3-sulfanylprop-2-enoate?
The InChIKey is XQXKEXMYCISKCO-ARJAWSKDSA-N. The full InChI is InChI=1S/C5H8O3S/c1-2-8-5(7)4(6)3-9/h3,6,9H,2H2,1H3/b4-3-.
What are the key properties of ethyl (Z)-2-hydroxy-3-sulfanylprop-2-enoate?
ethyl (Z)-2-hydroxy-3-sulfanylprop-2-enoate has a molecular weight of 148.18 g/mol, XLogP of 0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-hydroxy-3-sulfanylprop-2-enoate is sourced from PubChem (CID 90233664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).