1-(prop-2-enyldisulfanyl)-1-[(E)-prop-1-enyl]sulfinylpropane

C9H16OS3 — CID 131751979

IUPAC1-(prop-2-enyldisulfanyl)-1-[(E)-prop-1-enyl]sulfinylpropane
SMILESC=CCSSC(CC)S(=O)/C=C/C
InChIInChI=1S/C9H16OS3/c1-4-7-11-12-9(6-3)13(10)8-5-2/h4-5,8-9H,1,6-7H2,2-3H3/b8-5+
InChIKeyZNCVCGZAKFLEMH-VMPITWQZSA-N
MW236.43 g/mol
LogP3.57
Rot. Bonds7

About 1-(prop-2-enyldisulfanyl)-1-[(E)-prop-1-enyl]sulfinylpropane

1-(prop-2-enyldisulfanyl)-1-[(E)-prop-1-enyl]sulfinylpropane (PubChem CID 131751979) has the molecular formula C9H16OS3 and a molecular weight of 236.43 g/mol. Its IUPAC name is 1-(prop-2-enyldisulfanyl)-1-[(E)-prop-1-enyl]sulfinylpropane.

Molecular Properties

Compound Name1-(prop-2-enyldisulfanyl)-1-[(E)-prop-1-enyl]sulfinylpropane
PubChem CID131751979
Molecular FormulaC9H16OS3
Molecular Weight236.43 g/mol
Exact Mass236.04
IUPAC Name1-(prop-2-enyldisulfanyl)-1-[(E)-prop-1-enyl]sulfinylpropane
SMILESC=CCSSC(CC)S(=O)/C=C/C
InChIInChI=1S/C9H16OS3/c1-4-7-11-12-9(6-3)13(10)8-5-2/h4-5,8-9H,1,6-7H2,2-3H3/b8-5+
InChIKeyZNCVCGZAKFLEMH-VMPITWQZSA-N
XLogP3.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.43
LogP ≤ 53.57
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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Frequently Asked Questions

What is the IUPAC name of 1-(prop-2-enyldisulfanyl)-1-[(E)-prop-1-enyl]sulfinylpropane?
The IUPAC name of 1-(prop-2-enyldisulfanyl)-1-[(E)-prop-1-enyl]sulfinylpropane (CID 131751979) is 1-(prop-2-enyldisulfanyl)-1-[(E)-prop-1-enyl]sulfinylpropane.
What is the SMILES notation for 1-(prop-2-enyldisulfanyl)-1-[(E)-prop-1-enyl]sulfinylpropane?
The canonical SMILES for 1-(prop-2-enyldisulfanyl)-1-[(E)-prop-1-enyl]sulfinylpropane is C=CCSSC(CC)S(=O)/C=C/C.
What is the InChIKey of 1-(prop-2-enyldisulfanyl)-1-[(E)-prop-1-enyl]sulfinylpropane?
The InChIKey is ZNCVCGZAKFLEMH-VMPITWQZSA-N. The full InChI is InChI=1S/C9H16OS3/c1-4-7-11-12-9(6-3)13(10)8-5-2/h4-5,8-9H,1,6-7H2,2-3H3/b8-5+.
What are the key properties of 1-(prop-2-enyldisulfanyl)-1-[(E)-prop-1-enyl]sulfinylpropane?
1-(prop-2-enyldisulfanyl)-1-[(E)-prop-1-enyl]sulfinylpropane has a molecular weight of 236.43 g/mol, XLogP of 3.57, 7 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-[(E)-prop-1-enyl]sulfinylpropane is sourced from PubChem (CID 131751979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).