5-oxo-5-propoxy-2,4-bis(sulfanyl)pentanoic acid

C8H14O4S2 — CID 90767518

IUPAC5-oxo-5-propoxy-2,4-bis(sulfanyl)pentanoic acid
SMILESCCCOC(=O)C(S)CC(S)C(=O)O
InChIInChI=1S/C8H14O4S2/c1-2-3-12-8(11)6(14)4-5(13)7(9)10/h5-6,13-14H,2-4H2,1H3,(H,9,10)
InChIKeyHNMCIAYBEMTWCP-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.01
Rot. Bonds6

About 5-oxo-5-propoxy-2,4-bis(sulfanyl)pentanoic acid

5-oxo-5-propoxy-2,4-bis(sulfanyl)pentanoic acid (PubChem CID 90767518) has the molecular formula C8H14O4S2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 5-oxo-5-propoxy-2,4-bis(sulfanyl)pentanoic acid.

Molecular Properties

Compound Name5-oxo-5-propoxy-2,4-bis(sulfanyl)pentanoic acid
PubChem CID90767518
Molecular FormulaC8H14O4S2
Molecular Weight238.33 g/mol
Exact Mass238.03
IUPAC Name5-oxo-5-propoxy-2,4-bis(sulfanyl)pentanoic acid
SMILESCCCOC(=O)C(S)CC(S)C(=O)O
InChIInChI=1S/C8H14O4S2/c1-2-3-12-8(11)6(14)4-5(13)7(9)10/h5-6,13-14H,2-4H2,1H3,(H,9,10)
InChIKeyHNMCIAYBEMTWCP-UHFFFAOYSA-N
XLogP1.01
TPSA63.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-oxo-5-propoxy-2,4-bis(sulfanyl)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxy-3-oxo-3-propoxypropanoic acid
CID 21477330
4-ethyl-2-sulfanylhexanoic acid
CID 62314700
4-amino-2-methyl-5-oxo-5-propoxypentanoic acid
CID 154095903
methane;2-(1-oxo-1-propoxypropan-2-yl)pentanoic acid
CID 160908487
dimethyl 2,4-bis(sulfanyl)pentanedioate
CID 59141618
2-methylpropanoic acid;propyl hydrogen carbonate
CID 174790035
2-sulfanylbutanoic acid
CID 159730662
dipropyl 2,3-diiodobutanedioate
CID 87640369
octyl 2-sulfanyldecanoate;stannane
CID 173438957
1-O-ethyl 3-O-propyl 2-propylpropanedioate
CID 175366314
2-sulfanylicosanoic acid
CID 18417186
hexyl 2-sulfanylbutanoate;silver
CID 87502481

Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-propoxy-2,4-bis(sulfanyl)pentanoic acid?
The IUPAC name of 5-oxo-5-propoxy-2,4-bis(sulfanyl)pentanoic acid (CID 90767518) is 5-oxo-5-propoxy-2,4-bis(sulfanyl)pentanoic acid.
What is the SMILES notation for 5-oxo-5-propoxy-2,4-bis(sulfanyl)pentanoic acid?
The canonical SMILES for 5-oxo-5-propoxy-2,4-bis(sulfanyl)pentanoic acid is CCCOC(=O)C(S)CC(S)C(=O)O.
What is the InChIKey of 5-oxo-5-propoxy-2,4-bis(sulfanyl)pentanoic acid?
The InChIKey is HNMCIAYBEMTWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S2/c1-2-3-12-8(11)6(14)4-5(13)7(9)10/h5-6,13-14H,2-4H2,1H3,(H,9,10).
What are the key properties of 5-oxo-5-propoxy-2,4-bis(sulfanyl)pentanoic acid?
5-oxo-5-propoxy-2,4-bis(sulfanyl)pentanoic acid has a molecular weight of 238.33 g/mol, XLogP of 1.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-propoxy-2,4-bis(sulfanyl)pentanoic acid is sourced from PubChem (CID 90767518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).