5-sulfanyl-3-(2-sulfanylethoxycarbonyl)pent-2-enoic acid

C8H12O4S2 — CID 173439133

IUPAC5-sulfanyl-3-(2-sulfanylethoxycarbonyl)pent-2-enoic acid
SMILESO=C(O)C=C(CCS)C(=O)OCCS
InChIInChI=1S/C8H12O4S2/c9-7(10)5-6(1-3-13)8(11)12-2-4-14/h5,13-14H,1-4H2,(H,9,10)
InChIKeyGMBSPXGWQTULRP-UHFFFAOYSA-N
MW236.31 g/mol
LogP0.79
Rot. Bonds6

About 5-sulfanyl-3-(2-sulfanylethoxycarbonyl)pent-2-enoic acid

5-sulfanyl-3-(2-sulfanylethoxycarbonyl)pent-2-enoic acid (PubChem CID 173439133) has the molecular formula C8H12O4S2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 5-sulfanyl-3-(2-sulfanylethoxycarbonyl)pent-2-enoic acid.

Molecular Properties

Compound Name5-sulfanyl-3-(2-sulfanylethoxycarbonyl)pent-2-enoic acid
PubChem CID173439133
Molecular FormulaC8H12O4S2
Molecular Weight236.31 g/mol
Exact Mass236.02
IUPAC Name5-sulfanyl-3-(2-sulfanylethoxycarbonyl)pent-2-enoic acid
SMILESO=C(O)C=C(CCS)C(=O)OCCS
InChIInChI=1S/C8H12O4S2/c9-7(10)5-6(1-3-13)8(11)12-2-4-14/h5,13-14H,1-4H2,(H,9,10)
InChIKeyGMBSPXGWQTULRP-UHFFFAOYSA-N
XLogP0.79
TPSA63.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-sulfanyl-3-(2-sulfanylethoxycarbonyl)pent-2-enoic acid?
The IUPAC name of 5-sulfanyl-3-(2-sulfanylethoxycarbonyl)pent-2-enoic acid (CID 173439133) is 5-sulfanyl-3-(2-sulfanylethoxycarbonyl)pent-2-enoic acid.
What is the SMILES notation for 5-sulfanyl-3-(2-sulfanylethoxycarbonyl)pent-2-enoic acid?
The canonical SMILES for 5-sulfanyl-3-(2-sulfanylethoxycarbonyl)pent-2-enoic acid is O=C(O)C=C(CCS)C(=O)OCCS.
What is the InChIKey of 5-sulfanyl-3-(2-sulfanylethoxycarbonyl)pent-2-enoic acid?
The InChIKey is GMBSPXGWQTULRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4S2/c9-7(10)5-6(1-3-13)8(11)12-2-4-14/h5,13-14H,1-4H2,(H,9,10).
What are the key properties of 5-sulfanyl-3-(2-sulfanylethoxycarbonyl)pent-2-enoic acid?
5-sulfanyl-3-(2-sulfanylethoxycarbonyl)pent-2-enoic acid has a molecular weight of 236.31 g/mol, XLogP of 0.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfanyl-3-(2-sulfanylethoxycarbonyl)pent-2-enoic acid is sourced from PubChem (CID 173439133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).