3-(methyldisulfanyl)but-1-ene

C5H10S2 — CID 21132472

IUPAC3-(methyldisulfanyl)but-1-ene
SMILESC=CC(C)SSC
InChIInChI=1S/C5H10S2/c1-4-5(2)7-6-3/h4-5H,1H2,2-3H3
InChIKeyCDQIOYWVQKUXSI-UHFFFAOYSA-N
MW134.27 g/mol
LogP2.57
Rot. Bonds3

About 3-(methyldisulfanyl)but-1-ene

3-(methyldisulfanyl)but-1-ene (PubChem CID 21132472) has the molecular formula C5H10S2 and a molecular weight of 134.27 g/mol. Its IUPAC name is 3-(methyldisulfanyl)but-1-ene.

Molecular Properties

Compound Name3-(methyldisulfanyl)but-1-ene
PubChem CID21132472
Molecular FormulaC5H10S2
Molecular Weight134.27 g/mol
Exact Mass134.02
IUPAC Name3-(methyldisulfanyl)but-1-ene
SMILESC=CC(C)SSC
InChIInChI=1S/C5H10S2/c1-4-5(2)7-6-3/h4-5H,1H2,2-3H3
InChIKeyCDQIOYWVQKUXSI-UHFFFAOYSA-N
XLogP2.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.27
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Diallyl Disulfide
CID 16590
Allyl propyl disulfide
CID 16591
Diallyl Trisulfide
CID 16315
Allyl methyl disulfide
CID 62434
Methylallyl trisulfide
CID 61926
Allyl methyl tetrasulfide
CID 525329
Allyl propyl trisulfide
CID 525330
Propenyl propyl disulfide
CID 5352908
(E)-1-Propenyl 2-propenyl disulfide
CID 5352855
1-(Methylthio)-1-butene, (1E)-
CID 5368103
Methyl prop-1-enyl disulphide
CID 6164465
Methyl propenyl disulfide
CID 5366552

Frequently Asked Questions

What is the IUPAC name of 3-(methyldisulfanyl)but-1-ene?
The IUPAC name of 3-(methyldisulfanyl)but-1-ene (CID 21132472) is 3-(methyldisulfanyl)but-1-ene.
What is the SMILES notation for 3-(methyldisulfanyl)but-1-ene?
The canonical SMILES for 3-(methyldisulfanyl)but-1-ene is C=CC(C)SSC.
What is the InChIKey of 3-(methyldisulfanyl)but-1-ene?
The InChIKey is CDQIOYWVQKUXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10S2/c1-4-5(2)7-6-3/h4-5H,1H2,2-3H3.
What are the key properties of 3-(methyldisulfanyl)but-1-ene?
3-(methyldisulfanyl)but-1-ene has a molecular weight of 134.27 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methyldisulfanyl)but-1-ene is sourced from PubChem (CID 21132472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).