(E)-4-hydroxy-4-hydroxysulfanylpent-2-enoic acid

C5H8O4S — CID 137414256

IUPAC(E)-4-hydroxy-4-hydroxysulfanylpent-2-enoic acid
SMILESCC(O)(/C=C/C(=O)O)SO
InChIInChI=1S/C5H8O4S/c1-5(8,10-9)3-2-4(6)7/h2-3,8-9H,1H3,(H,6,7)/b3-2+
InChIKeyVCQZTMKLCXISHZ-NSCUHMNNSA-N
MW164.18 g/mol
LogP0.54
Rot. Bonds3

About (E)-4-hydroxy-4-hydroxysulfanylpent-2-enoic acid

(E)-4-hydroxy-4-hydroxysulfanylpent-2-enoic acid (PubChem CID 137414256) has the molecular formula C5H8O4S and a molecular weight of 164.18 g/mol. Its IUPAC name is (E)-4-hydroxy-4-hydroxysulfanylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-4-hydroxy-4-hydroxysulfanylpent-2-enoic acid
PubChem CID137414256
Molecular FormulaC5H8O4S
Molecular Weight164.18 g/mol
Exact Mass164.01
IUPAC Name(E)-4-hydroxy-4-hydroxysulfanylpent-2-enoic acid
SMILESCC(O)(/C=C/C(=O)O)SO
InChIInChI=1S/C5H8O4S/c1-5(8,10-9)3-2-4(6)7/h2-3,8-9H,1H3,(H,6,7)/b3-2+
InChIKeyVCQZTMKLCXISHZ-NSCUHMNNSA-N
XLogP0.54
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.18
LogP ≤ 50.54
H-Bond Donors ≤ 53
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': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-hydroxy-4-hydroxysulfanylpent-2-enoic acid?
The IUPAC name of (E)-4-hydroxy-4-hydroxysulfanylpent-2-enoic acid (CID 137414256) is (E)-4-hydroxy-4-hydroxysulfanylpent-2-enoic acid.
What is the SMILES notation for (E)-4-hydroxy-4-hydroxysulfanylpent-2-enoic acid?
The canonical SMILES for (E)-4-hydroxy-4-hydroxysulfanylpent-2-enoic acid is CC(O)(/C=C/C(=O)O)SO.
What is the InChIKey of (E)-4-hydroxy-4-hydroxysulfanylpent-2-enoic acid?
The InChIKey is VCQZTMKLCXISHZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C5H8O4S/c1-5(8,10-9)3-2-4(6)7/h2-3,8-9H,1H3,(H,6,7)/b3-2+.
What are the key properties of (E)-4-hydroxy-4-hydroxysulfanylpent-2-enoic acid?
(E)-4-hydroxy-4-hydroxysulfanylpent-2-enoic acid has a molecular weight of 164.18 g/mol, XLogP of 0.54, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-hydroxy-4-hydroxysulfanylpent-2-enoic acid is sourced from PubChem (CID 137414256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).