(E)-1-(methyldisulfanyl)-3-propylsulfinylprop-1-ene

C7H14OS3 — CID 44814458

IUPAC(E)-1-(methyldisulfanyl)-3-propylsulfinylprop-1-ene
SMILESCCCS(=O)C/C=C/SSC
InChIInChI=1S/C7H14OS3/c1-3-6-11(8)7-4-5-10-9-2/h4-5H,3,6-7H2,1-2H3/b5-4+
InChIKeyNMJQOOQCMRGRSX-SNAWJCMRSA-N
MW210.39 g/mol
LogP2.67
Rot. Bonds6

About (E)-1-(methyldisulfanyl)-3-propylsulfinylprop-1-ene

(E)-1-(methyldisulfanyl)-3-propylsulfinylprop-1-ene (PubChem CID 44814458) has the molecular formula C7H14OS3 and a molecular weight of 210.39 g/mol. Its IUPAC name is (E)-1-(methyldisulfanyl)-3-propylsulfinylprop-1-ene.

Molecular Properties

Compound Name(E)-1-(methyldisulfanyl)-3-propylsulfinylprop-1-ene
PubChem CID44814458
Molecular FormulaC7H14OS3
Molecular Weight210.39 g/mol
Exact Mass210.02
IUPAC Name(E)-1-(methyldisulfanyl)-3-propylsulfinylprop-1-ene
SMILESCCCS(=O)C/C=C/SSC
InChIInChI=1S/C7H14OS3/c1-3-6-11(8)7-4-5-10-9-2/h4-5H,3,6-7H2,1-2H3/b5-4+
InChIKeyNMJQOOQCMRGRSX-SNAWJCMRSA-N
XLogP2.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.39
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-Methyl 2-propene-1-sulfinothioate
CID 5319504
Ajoene
CID 5386591
(Z)-Ajoene
CID 9881148
S-1-Propenyl 2-propenesulfinothioate
CID 10558949
(Z)-[3-(Methylsulfinyl)-1-propenyl] 2-propenyl disulfide
CID 20216911
S-2-Propenyl 1-propanesulfinothioate
CID 20209224
(Z)-Methyl 3-(methylsulfinyl)-1-propenyl disulfide
CID 10214435
R-1-Propenyl 1-propanesulfinothioate
CID 14412548
R-1-Propenyl 2-propenesulfinothioate
CID 10197839
1-(Methylsulfinyl)propyl 1-propenyl disulfide
CID 14704628
S-Propyl 2-propene-1-sulfinothioate
CID 58219334
Diallyl sulfoxide
CID 161032

Frequently Asked Questions

What is the IUPAC name of (E)-1-(methyldisulfanyl)-3-propylsulfinylprop-1-ene?
The IUPAC name of (E)-1-(methyldisulfanyl)-3-propylsulfinylprop-1-ene (CID 44814458) is (E)-1-(methyldisulfanyl)-3-propylsulfinylprop-1-ene.
What is the SMILES notation for (E)-1-(methyldisulfanyl)-3-propylsulfinylprop-1-ene?
The canonical SMILES for (E)-1-(methyldisulfanyl)-3-propylsulfinylprop-1-ene is CCCS(=O)C/C=C/SSC.
What is the InChIKey of (E)-1-(methyldisulfanyl)-3-propylsulfinylprop-1-ene?
The InChIKey is NMJQOOQCMRGRSX-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H14OS3/c1-3-6-11(8)7-4-5-10-9-2/h4-5H,3,6-7H2,1-2H3/b5-4+.
What are the key properties of (E)-1-(methyldisulfanyl)-3-propylsulfinylprop-1-ene?
(E)-1-(methyldisulfanyl)-3-propylsulfinylprop-1-ene has a molecular weight of 210.39 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(methyldisulfanyl)-3-propylsulfinylprop-1-ene is sourced from PubChem (CID 44814458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).