(E)-3-(prop-2-enyldisulfanyl)-1-prop-2-enylsulfonylprop-1-ene

C9H14O2S3 — CID 5322033

IUPAC(E)-3-(prop-2-enyldisulfanyl)-1-prop-2-enylsulfonylprop-1-ene
SMILESC=CCSSC/C=C/S(=O)(=O)CC=C
InChIInChI=1S/C9H14O2S3/c1-3-6-12-13-7-5-9-14(10,11)8-4-2/h3-5,9H,1-2,6-8H2/b9-5+
InChIKeyUFGMMYQIOIJRNR-WEVVVXLNSA-N
MW250.41 g/mol
LogP2.67
Rot. Bonds8

About (E)-3-(prop-2-enyldisulfanyl)-1-prop-2-enylsulfonylprop-1-ene

(E)-3-(prop-2-enyldisulfanyl)-1-prop-2-enylsulfonylprop-1-ene (PubChem CID 5322033) has the molecular formula C9H14O2S3 and a molecular weight of 250.41 g/mol. Its IUPAC name is (E)-3-(prop-2-enyldisulfanyl)-1-prop-2-enylsulfonylprop-1-ene.

Molecular Properties

Compound Name(E)-3-(prop-2-enyldisulfanyl)-1-prop-2-enylsulfonylprop-1-ene
PubChem CID5322033
Molecular FormulaC9H14O2S3
Molecular Weight250.41 g/mol
Exact Mass250.02
IUPAC Name(E)-3-(prop-2-enyldisulfanyl)-1-prop-2-enylsulfonylprop-1-ene
SMILESC=CCSSC/C=C/S(=O)(=O)CC=C
InChIInChI=1S/C9H14O2S3/c1-3-6-12-13-7-5-9-14(10,11)8-4-2/h3-5,9H,1-2,6-8H2/b9-5+
InChIKeyUFGMMYQIOIJRNR-WEVVVXLNSA-N
XLogP2.67
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (E)-3-(prop-2-enyldisulfanyl)-1-prop-2-enylsulfonylprop-1-ene?
The IUPAC name of (E)-3-(prop-2-enyldisulfanyl)-1-prop-2-enylsulfonylprop-1-ene (CID 5322033) is (E)-3-(prop-2-enyldisulfanyl)-1-prop-2-enylsulfonylprop-1-ene.
What is the SMILES notation for (E)-3-(prop-2-enyldisulfanyl)-1-prop-2-enylsulfonylprop-1-ene?
The canonical SMILES for (E)-3-(prop-2-enyldisulfanyl)-1-prop-2-enylsulfonylprop-1-ene is C=CCSSC/C=C/S(=O)(=O)CC=C.
What is the InChIKey of (E)-3-(prop-2-enyldisulfanyl)-1-prop-2-enylsulfonylprop-1-ene?
The InChIKey is UFGMMYQIOIJRNR-WEVVVXLNSA-N. The full InChI is InChI=1S/C9H14O2S3/c1-3-6-12-13-7-5-9-14(10,11)8-4-2/h3-5,9H,1-2,6-8H2/b9-5+.
What are the key properties of (E)-3-(prop-2-enyldisulfanyl)-1-prop-2-enylsulfonylprop-1-ene?
(E)-3-(prop-2-enyldisulfanyl)-1-prop-2-enylsulfonylprop-1-ene has a molecular weight of 250.41 g/mol, XLogP of 2.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(prop-2-enyldisulfanyl)-1-prop-2-enylsulfonylprop-1-ene is sourced from PubChem (CID 5322033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).