1-prop-2-enylsulfinylsulfanylpropane

C6H12OS2 — CID 58219334

IUPAC1-prop-2-enylsulfinylsulfanylpropane
SMILESC=CCS(=O)SCCC
InChIInChI=1S/C6H12OS2/c1-3-5-8-9(7)6-4-2/h4H,2-3,5-6H2,1H3
InChIKeyWIZBTKYLPUKXNY-UHFFFAOYSA-N
MW164.29 g/mol
LogP1.98
Rot. Bonds5

About 1-prop-2-enylsulfinylsulfanylpropane

1-prop-2-enylsulfinylsulfanylpropane (PubChem CID 58219334) has the molecular formula C6H12OS2 and a molecular weight of 164.29 g/mol. Its IUPAC name is 1-prop-2-enylsulfinylsulfanylpropane.

Molecular Properties

Compound Name1-prop-2-enylsulfinylsulfanylpropane
PubChem CID58219334
Molecular FormulaC6H12OS2
Molecular Weight164.29 g/mol
Exact Mass164.03
IUPAC Name1-prop-2-enylsulfinylsulfanylpropane
SMILESC=CCS(=O)SCCC
InChIInChI=1S/C6H12OS2/c1-3-5-8-9(7)6-4-2/h4H,2-3,5-6H2,1H3
InChIKeyWIZBTKYLPUKXNY-UHFFFAOYSA-N
XLogP1.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.29
LogP ≤ 51.98
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

Allicin
CID 65036
S-Methyl 2-propene-1-sulfinothioate
CID 5319504
Thiosulfinate
CID 58219327
S-1-Propenyl 2-propenesulfinothioate
CID 10558949
S-2-Propenyl 1-propenesulfinothioate
CID 58219317
S-2-Propenyl 2-propene-1-sulfonothioate
CID 85776791
(Z)-[3-(Methylsulfinyl)-1-propenyl] 2-propenyl disulfide
CID 20216911
S-2-Propenyl 1-propanesulfinothioate
CID 20209224
S-2-Propenyl methanesulfinothioate
CID 20216915
(Z)-Methyl 3-(methylsulfinyl)-1-propenyl disulfide
CID 10214435
(Z)-S-1-Propenyl methanesulfinothioate
CID 14412546
R-1-Propenyl 1-propanesulfinothioate
CID 14412548

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enylsulfinylsulfanylpropane?
The IUPAC name of 1-prop-2-enylsulfinylsulfanylpropane (CID 58219334) is 1-prop-2-enylsulfinylsulfanylpropane.
What is the SMILES notation for 1-prop-2-enylsulfinylsulfanylpropane?
The canonical SMILES for 1-prop-2-enylsulfinylsulfanylpropane is C=CCS(=O)SCCC.
What is the InChIKey of 1-prop-2-enylsulfinylsulfanylpropane?
The InChIKey is WIZBTKYLPUKXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS2/c1-3-5-8-9(7)6-4-2/h4H,2-3,5-6H2,1H3.
What are the key properties of 1-prop-2-enylsulfinylsulfanylpropane?
1-prop-2-enylsulfinylsulfanylpropane has a molecular weight of 164.29 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enylsulfinylsulfanylpropane is sourced from PubChem (CID 58219334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).