3,3-bis(sulfanyl)butanal

C4H8OS2 — CID 123153140

IUPAC3,3-bis(sulfanyl)butanal
SMILESCC(S)(S)CC=O
InChIInChI=1S/C4H8OS2/c1-4(6,7)2-3-5/h3,6-7H,2H2,1H3
InChIKeyTVIJFRFFOGBQEL-UHFFFAOYSA-N
MW136.24 g/mol
LogP1.15
Rot. Bonds2

About 3,3-bis(sulfanyl)butanal

3,3-bis(sulfanyl)butanal (PubChem CID 123153140) has the molecular formula C4H8OS2 and a molecular weight of 136.24 g/mol. Its IUPAC name is 3,3-bis(sulfanyl)butanal.

Molecular Properties

Compound Name3,3-bis(sulfanyl)butanal
PubChem CID123153140
Molecular FormulaC4H8OS2
Molecular Weight136.24 g/mol
Exact Mass136.00
IUPAC Name3,3-bis(sulfanyl)butanal
SMILESCC(S)(S)CC=O
InChIInChI=1S/C4H8OS2/c1-4(6,7)2-3-5/h3,6-7H,2H2,1H3
InChIKeyTVIJFRFFOGBQEL-UHFFFAOYSA-N
XLogP1.15
TPSA17.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.24
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(sulfanyl)butanal?
The IUPAC name of 3,3-bis(sulfanyl)butanal (CID 123153140) is 3,3-bis(sulfanyl)butanal.
What is the SMILES notation for 3,3-bis(sulfanyl)butanal?
The canonical SMILES for 3,3-bis(sulfanyl)butanal is CC(S)(S)CC=O.
What is the InChIKey of 3,3-bis(sulfanyl)butanal?
The InChIKey is TVIJFRFFOGBQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8OS2/c1-4(6,7)2-3-5/h3,6-7H,2H2,1H3.
What are the key properties of 3,3-bis(sulfanyl)butanal?
3,3-bis(sulfanyl)butanal has a molecular weight of 136.24 g/mol, XLogP of 1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(sulfanyl)butanal is sourced from PubChem (CID 123153140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).