5-oxo-5-(2-sulfanylethoxy)-3-(2-sulfanylethoxycarbonyl)pent-3-enoic acid

C10H14O6S2 — CID 54010121

IUPAC5-oxo-5-(2-sulfanylethoxy)-3-(2-sulfanylethoxycarbonyl)pent-3-enoic acid
SMILESO=C(O)CC(=CC(=O)OCCS)C(=O)OCCS
InChIInChI=1S/C10H14O6S2/c11-8(12)5-7(10(14)16-2-4-18)6-9(13)15-1-3-17/h6,17-18H,1-5H2,(H,11,12)
InChIKeyKRSRABBSVPTNAH-UHFFFAOYSA-N
MW294.35 g/mol
LogP0.33
Rot. Bonds8

About 5-oxo-5-(2-sulfanylethoxy)-3-(2-sulfanylethoxycarbonyl)pent-3-enoic acid

5-oxo-5-(2-sulfanylethoxy)-3-(2-sulfanylethoxycarbonyl)pent-3-enoic acid (PubChem CID 54010121) has the molecular formula C10H14O6S2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 5-oxo-5-(2-sulfanylethoxy)-3-(2-sulfanylethoxycarbonyl)pent-3-enoic acid.

Molecular Properties

Compound Name5-oxo-5-(2-sulfanylethoxy)-3-(2-sulfanylethoxycarbonyl)pent-3-enoic acid
PubChem CID54010121
Molecular FormulaC10H14O6S2
Molecular Weight294.35 g/mol
Exact Mass294.02
IUPAC Name5-oxo-5-(2-sulfanylethoxy)-3-(2-sulfanylethoxycarbonyl)pent-3-enoic acid
SMILESO=C(O)CC(=CC(=O)OCCS)C(=O)OCCS
InChIInChI=1S/C10H14O6S2/c11-8(12)5-7(10(14)16-2-4-18)6-9(13)15-1-3-17/h6,17-18H,1-5H2,(H,11,12)
InChIKeyKRSRABBSVPTNAH-UHFFFAOYSA-N
XLogP0.33
TPSA89.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-(2-sulfanylethoxy)-3-(2-sulfanylethoxycarbonyl)pent-3-enoic acid?
The IUPAC name of 5-oxo-5-(2-sulfanylethoxy)-3-(2-sulfanylethoxycarbonyl)pent-3-enoic acid (CID 54010121) is 5-oxo-5-(2-sulfanylethoxy)-3-(2-sulfanylethoxycarbonyl)pent-3-enoic acid.
What is the SMILES notation for 5-oxo-5-(2-sulfanylethoxy)-3-(2-sulfanylethoxycarbonyl)pent-3-enoic acid?
The canonical SMILES for 5-oxo-5-(2-sulfanylethoxy)-3-(2-sulfanylethoxycarbonyl)pent-3-enoic acid is O=C(O)CC(=CC(=O)OCCS)C(=O)OCCS.
What is the InChIKey of 5-oxo-5-(2-sulfanylethoxy)-3-(2-sulfanylethoxycarbonyl)pent-3-enoic acid?
The InChIKey is KRSRABBSVPTNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O6S2/c11-8(12)5-7(10(14)16-2-4-18)6-9(13)15-1-3-17/h6,17-18H,1-5H2,(H,11,12).
What are the key properties of 5-oxo-5-(2-sulfanylethoxy)-3-(2-sulfanylethoxycarbonyl)pent-3-enoic acid?
5-oxo-5-(2-sulfanylethoxy)-3-(2-sulfanylethoxycarbonyl)pent-3-enoic acid has a molecular weight of 294.35 g/mol, XLogP of 0.33, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-(2-sulfanylethoxy)-3-(2-sulfanylethoxycarbonyl)pent-3-enoic acid is sourced from PubChem (CID 54010121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).