2-methyl-4-(methyldisulfanyl)but-1-ene

C6H12S2 — CID 91750743

IUPAC2-methyl-4-(methyldisulfanyl)but-1-ene
SMILESC=C(C)CCSSC
InChIInChI=1S/C6H12S2/c1-6(2)4-5-8-7-3/h1,4-5H2,2-3H3
InChIKeyXDIJAIZKSPAYHZ-UHFFFAOYSA-N
MW148.30 g/mol
LogP2.96
Rot. Bonds4

About 2-methyl-4-(methyldisulfanyl)but-1-ene

2-methyl-4-(methyldisulfanyl)but-1-ene (PubChem CID 91750743) has the molecular formula C6H12S2 and a molecular weight of 148.30 g/mol. Its IUPAC name is 2-methyl-4-(methyldisulfanyl)but-1-ene.

Molecular Properties

Compound Name2-methyl-4-(methyldisulfanyl)but-1-ene
PubChem CID91750743
Molecular FormulaC6H12S2
Molecular Weight148.30 g/mol
Exact Mass148.04
IUPAC Name2-methyl-4-(methyldisulfanyl)but-1-ene
SMILESC=C(C)CCSSC
InChIInChI=1S/C6H12S2/c1-6(2)4-5-8-7-3/h1,4-5H2,2-3H3
InChIKeyXDIJAIZKSPAYHZ-UHFFFAOYSA-N
XLogP2.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.30
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-methyl-4-(methyldisulfanyl)but-1-ene?
The IUPAC name of 2-methyl-4-(methyldisulfanyl)but-1-ene (CID 91750743) is 2-methyl-4-(methyldisulfanyl)but-1-ene.
What is the SMILES notation for 2-methyl-4-(methyldisulfanyl)but-1-ene?
The canonical SMILES for 2-methyl-4-(methyldisulfanyl)but-1-ene is C=C(C)CCSSC.
What is the InChIKey of 2-methyl-4-(methyldisulfanyl)but-1-ene?
The InChIKey is XDIJAIZKSPAYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12S2/c1-6(2)4-5-8-7-3/h1,4-5H2,2-3H3.
What are the key properties of 2-methyl-4-(methyldisulfanyl)but-1-ene?
2-methyl-4-(methyldisulfanyl)but-1-ene has a molecular weight of 148.30 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(methyldisulfanyl)but-1-ene is sourced from PubChem (CID 91750743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).