(E)-1-(methyldisulfanyl)-4-methylsulfinylbut-2-ene

C6H12OS3 — CID 23573880

IUPAC(E)-1-(methyldisulfanyl)-4-methylsulfinylbut-2-ene
SMILESCSSC/C=C/CS(C)=O
InChIInChI=1S/C6H12OS3/c1-8-9-5-3-4-6-10(2)7/h3-4H,5-6H2,1-2H3/b4-3+
InChIKeyNRQAWZDDHBVUQZ-ONEGZZNKSA-N
MW196.36 g/mol
LogP1.93
Rot. Bonds5

About (E)-1-(methyldisulfanyl)-4-methylsulfinylbut-2-ene

(E)-1-(methyldisulfanyl)-4-methylsulfinylbut-2-ene (PubChem CID 23573880) has the molecular formula C6H12OS3 and a molecular weight of 196.36 g/mol. Its IUPAC name is (E)-1-(methyldisulfanyl)-4-methylsulfinylbut-2-ene.

Molecular Properties

Compound Name(E)-1-(methyldisulfanyl)-4-methylsulfinylbut-2-ene
PubChem CID23573880
Molecular FormulaC6H12OS3
Molecular Weight196.36 g/mol
Exact Mass196.01
IUPAC Name(E)-1-(methyldisulfanyl)-4-methylsulfinylbut-2-ene
SMILESCSSC/C=C/CS(C)=O
InChIInChI=1S/C6H12OS3/c1-8-9-5-3-4-6-10(2)7/h3-4H,5-6H2,1-2H3/b4-3+
InChIKeyNRQAWZDDHBVUQZ-ONEGZZNKSA-N
XLogP1.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.36
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(methyldisulfanyl)-4-methylsulfinylbut-2-ene?
The IUPAC name of (E)-1-(methyldisulfanyl)-4-methylsulfinylbut-2-ene (CID 23573880) is (E)-1-(methyldisulfanyl)-4-methylsulfinylbut-2-ene.
What is the SMILES notation for (E)-1-(methyldisulfanyl)-4-methylsulfinylbut-2-ene?
The canonical SMILES for (E)-1-(methyldisulfanyl)-4-methylsulfinylbut-2-ene is CSSC/C=C/CS(C)=O.
What is the InChIKey of (E)-1-(methyldisulfanyl)-4-methylsulfinylbut-2-ene?
The InChIKey is NRQAWZDDHBVUQZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H12OS3/c1-8-9-5-3-4-6-10(2)7/h3-4H,5-6H2,1-2H3/b4-3+.
What are the key properties of (E)-1-(methyldisulfanyl)-4-methylsulfinylbut-2-ene?
(E)-1-(methyldisulfanyl)-4-methylsulfinylbut-2-ene has a molecular weight of 196.36 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(methyldisulfanyl)-4-methylsulfinylbut-2-ene is sourced from PubChem (CID 23573880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).