2-(3-sulfanylbutanoyloxy)ethylsulfanylformic acid

C7H12O4S2 — CID 172730193

IUPAC2-(3-sulfanylbutanoyloxy)ethylsulfanylformic acid
SMILESCC(S)CC(=O)OCCSC(=O)O
InChIInChI=1S/C7H12O4S2/c1-5(12)4-6(8)11-2-3-13-7(9)10/h5,12H,2-4H2,1H3,(H,9,10)
InChIKeyHROGMLRXIBMCEK-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.65
Rot. Bonds5

About 2-(3-sulfanylbutanoyloxy)ethylsulfanylformic acid

2-(3-sulfanylbutanoyloxy)ethylsulfanylformic acid (PubChem CID 172730193) has the molecular formula C7H12O4S2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-(3-sulfanylbutanoyloxy)ethylsulfanylformic acid.

Molecular Properties

Compound Name2-(3-sulfanylbutanoyloxy)ethylsulfanylformic acid
PubChem CID172730193
Molecular FormulaC7H12O4S2
Molecular Weight224.30 g/mol
Exact Mass224.02
IUPAC Name2-(3-sulfanylbutanoyloxy)ethylsulfanylformic acid
SMILESCC(S)CC(=O)OCCSC(=O)O
InChIInChI=1S/C7H12O4S2/c1-5(12)4-6(8)11-2-3-13-7(9)10/h5,12H,2-4H2,1H3,(H,9,10)
InChIKeyHROGMLRXIBMCEK-UHFFFAOYSA-N
XLogP1.65
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-sulfanylbutanoyloxy)ethylsulfanylformic acid?
The IUPAC name of 2-(3-sulfanylbutanoyloxy)ethylsulfanylformic acid (CID 172730193) is 2-(3-sulfanylbutanoyloxy)ethylsulfanylformic acid.
What is the SMILES notation for 2-(3-sulfanylbutanoyloxy)ethylsulfanylformic acid?
The canonical SMILES for 2-(3-sulfanylbutanoyloxy)ethylsulfanylformic acid is CC(S)CC(=O)OCCSC(=O)O.
What is the InChIKey of 2-(3-sulfanylbutanoyloxy)ethylsulfanylformic acid?
The InChIKey is HROGMLRXIBMCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S2/c1-5(12)4-6(8)11-2-3-13-7(9)10/h5,12H,2-4H2,1H3,(H,9,10).
What are the key properties of 2-(3-sulfanylbutanoyloxy)ethylsulfanylformic acid?
2-(3-sulfanylbutanoyloxy)ethylsulfanylformic acid has a molecular weight of 224.30 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-sulfanylbutanoyloxy)ethylsulfanylformic acid is sourced from PubChem (CID 172730193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).