1-(prop-2-enyldisulfanyl)-1-prop-2-enylsulfinylpropane

C9H16OS3 — CID 100916212

IUPAC1-(prop-2-enyldisulfanyl)-1-prop-2-enylsulfinylpropane
SMILESC=CCSSC(CC)S(=O)CC=C
InChIInChI=1S/C9H16OS3/c1-4-7-11-12-9(6-3)13(10)8-5-2/h4-5,9H,1-2,6-8H2,3H3
InChIKeySNOBYLKVQZUQSL-UHFFFAOYSA-N
MW236.43 g/mol
LogP3.22
Rot. Bonds8

About 1-(prop-2-enyldisulfanyl)-1-prop-2-enylsulfinylpropane

1-(prop-2-enyldisulfanyl)-1-prop-2-enylsulfinylpropane (PubChem CID 100916212) has the molecular formula C9H16OS3 and a molecular weight of 236.43 g/mol. Its IUPAC name is 1-(prop-2-enyldisulfanyl)-1-prop-2-enylsulfinylpropane.

Molecular Properties

Compound Name1-(prop-2-enyldisulfanyl)-1-prop-2-enylsulfinylpropane
PubChem CID100916212
Molecular FormulaC9H16OS3
Molecular Weight236.43 g/mol
Exact Mass236.04
IUPAC Name1-(prop-2-enyldisulfanyl)-1-prop-2-enylsulfinylpropane
SMILESC=CCSSC(CC)S(=O)CC=C
InChIInChI=1S/C9H16OS3/c1-4-7-11-12-9(6-3)13(10)8-5-2/h4-5,9H,1-2,6-8H2,3H3
InChIKeySNOBYLKVQZUQSL-UHFFFAOYSA-N
XLogP3.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.43
LogP ≤ 53.22
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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Related Compounds

Ajoene
CID 5386591
(Z)-Ajoene
CID 9881148
(E)-1-Propenyl 1-(propylthio)propyl disulfide
CID 5352729
1-(Methylsulfinyl)propyl 1-propenyl disulfide
CID 14704628
2-Propenyl 1-(1-propenylsulfinyl)propyl disulfide
CID 131751979
1-(1-Propenylsulfinyl)propyl propyl disulfide
CID 14412549
1-Propenyl 1-(propylsulfinyl)propyl disulfide
CID 88076797
1-Propenyl 1-(1-propenylsulfinyl)propyl disulfide
CID 88076835
Methyl 1-(1-propenylsulfinyl)propyl disulfide
CID 101415608
(E)-1-(prop-2-enyldisulfanyl)-3-propylsulfinylprop-1-ene
CID 44580520
(Z)-1-(prop-2-enyldisulfanyl)-3-propylsulfinylprop-1-ene
CID 44580521
2-methyl-2-[(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylpropane
CID 44580522

Frequently Asked Questions

What is the IUPAC name of 1-(prop-2-enyldisulfanyl)-1-prop-2-enylsulfinylpropane?
The IUPAC name of 1-(prop-2-enyldisulfanyl)-1-prop-2-enylsulfinylpropane (CID 100916212) is 1-(prop-2-enyldisulfanyl)-1-prop-2-enylsulfinylpropane.
What is the SMILES notation for 1-(prop-2-enyldisulfanyl)-1-prop-2-enylsulfinylpropane?
The canonical SMILES for 1-(prop-2-enyldisulfanyl)-1-prop-2-enylsulfinylpropane is C=CCSSC(CC)S(=O)CC=C.
What is the InChIKey of 1-(prop-2-enyldisulfanyl)-1-prop-2-enylsulfinylpropane?
The InChIKey is SNOBYLKVQZUQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS3/c1-4-7-11-12-9(6-3)13(10)8-5-2/h4-5,9H,1-2,6-8H2,3H3.
What are the key properties of 1-(prop-2-enyldisulfanyl)-1-prop-2-enylsulfinylpropane?
1-(prop-2-enyldisulfanyl)-1-prop-2-enylsulfinylpropane has a molecular weight of 236.43 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(prop-2-enyldisulfanyl)-1-prop-2-enylsulfinylpropane is sourced from PubChem (CID 100916212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).