4-sulfanylidenepentane-1-sulfonic acid

C5H10O3S2 — CID 24887369

IUPAC4-sulfanylidenepentane-1-sulfonic acid
SMILESCC(=S)CCCS(=O)(=O)O
InChIInChI=1S/C5H10O3S2/c1-5(9)3-2-4-10(6,7)8/h2-4H2,1H3,(H,6,7,8)
InChIKeyMLZTXQZVZUDILG-UHFFFAOYSA-N
MW182.27 g/mol
LogP1.04
Rot. Bonds4

About 4-sulfanylidenepentane-1-sulfonic acid

4-sulfanylidenepentane-1-sulfonic acid (PubChem CID 24887369) has the molecular formula C5H10O3S2 and a molecular weight of 182.27 g/mol. Its IUPAC name is 4-sulfanylidenepentane-1-sulfonic acid.

Molecular Properties

Compound Name4-sulfanylidenepentane-1-sulfonic acid
PubChem CID24887369
Molecular FormulaC5H10O3S2
Molecular Weight182.27 g/mol
Exact Mass182.01
IUPAC Name4-sulfanylidenepentane-1-sulfonic acid
SMILESCC(=S)CCCS(=O)(=O)O
InChIInChI=1S/C5H10O3S2/c1-5(9)3-2-4-10(6,7)8/h2-4H2,1H3,(H,6,7,8)
InChIKeyMLZTXQZVZUDILG-UHFFFAOYSA-N
XLogP1.04
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-oxopentane-1-sulfonic acid
CID 58091797
4,7-dioxooctane-1-sulfonic acid
CID 160806996
5-methyl-4-oxohex-5-ene-1-sulfonic acid
CID 19862030
octane-1,8-disulfonic acid
CID 18172926
CID 88853027
CID 88853027
4-chloro-4-oxobutane-1-sulfonic acid
CID 57151767
6-amino-5-methyl-4-oxohex-5-ene-1-sulfonic acid
CID 88652747
pentane-1,5-disulfonic acid;hydrate
CID 133062445
butane-1,4-disulfonic acid;ethene
CID 173210763
5-methyl-6-oxohex-5-ene-1-sulfonic acid
CID 57302736
butane-1-sulfonic acid;sulfane
CID 174687882
CID 172853428
CID 172853428

Frequently Asked Questions

What is the IUPAC name of 4-sulfanylidenepentane-1-sulfonic acid?
The IUPAC name of 4-sulfanylidenepentane-1-sulfonic acid (CID 24887369) is 4-sulfanylidenepentane-1-sulfonic acid.
What is the SMILES notation for 4-sulfanylidenepentane-1-sulfonic acid?
The canonical SMILES for 4-sulfanylidenepentane-1-sulfonic acid is CC(=S)CCCS(=O)(=O)O.
What is the InChIKey of 4-sulfanylidenepentane-1-sulfonic acid?
The InChIKey is MLZTXQZVZUDILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3S2/c1-5(9)3-2-4-10(6,7)8/h2-4H2,1H3,(H,6,7,8).
What are the key properties of 4-sulfanylidenepentane-1-sulfonic acid?
4-sulfanylidenepentane-1-sulfonic acid has a molecular weight of 182.27 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanylidenepentane-1-sulfonic acid is sourced from PubChem (CID 24887369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).