2,4-bis(methylsulfanyl)-2-sulfanylbutanal

C6H12OS3 — CID 89115646

IUPAC2,4-bis(methylsulfanyl)-2-sulfanylbutanal
SMILESCSCCC(S)(C=O)SC
InChIInChI=1S/C6H12OS3/c1-9-4-3-6(8,5-7)10-2/h5,8H,3-4H2,1-2H3
InChIKeyKYIQZDZXMASWRY-UHFFFAOYSA-N
MW196.36 g/mol
LogP1.93
Rot. Bonds5

About 2,4-bis(methylsulfanyl)-2-sulfanylbutanal

2,4-bis(methylsulfanyl)-2-sulfanylbutanal (PubChem CID 89115646) has the molecular formula C6H12OS3 and a molecular weight of 196.36 g/mol. Its IUPAC name is 2,4-bis(methylsulfanyl)-2-sulfanylbutanal.

Molecular Properties

Compound Name2,4-bis(methylsulfanyl)-2-sulfanylbutanal
PubChem CID89115646
Molecular FormulaC6H12OS3
Molecular Weight196.36 g/mol
Exact Mass196.01
IUPAC Name2,4-bis(methylsulfanyl)-2-sulfanylbutanal
SMILESCSCCC(S)(C=O)SC
InChIInChI=1S/C6H12OS3/c1-9-4-3-6(8,5-7)10-2/h5,8H,3-4H2,1-2H3
InChIKeyKYIQZDZXMASWRY-UHFFFAOYSA-N
XLogP1.93
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.36
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2,4-bis(methylsulfanyl)-2-sulfanylbutanal?
The IUPAC name of 2,4-bis(methylsulfanyl)-2-sulfanylbutanal (CID 89115646) is 2,4-bis(methylsulfanyl)-2-sulfanylbutanal.
What is the SMILES notation for 2,4-bis(methylsulfanyl)-2-sulfanylbutanal?
The canonical SMILES for 2,4-bis(methylsulfanyl)-2-sulfanylbutanal is CSCCC(S)(C=O)SC.
What is the InChIKey of 2,4-bis(methylsulfanyl)-2-sulfanylbutanal?
The InChIKey is KYIQZDZXMASWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS3/c1-9-4-3-6(8,5-7)10-2/h5,8H,3-4H2,1-2H3.
What are the key properties of 2,4-bis(methylsulfanyl)-2-sulfanylbutanal?
2,4-bis(methylsulfanyl)-2-sulfanylbutanal has a molecular weight of 196.36 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(methylsulfanyl)-2-sulfanylbutanal is sourced from PubChem (CID 89115646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).