3-(prop-2-enyldisulfanyl)prop-1-ene;1-propoxypropane

C12H24OS2 — CID 174272346

IUPAC3-(prop-2-enyldisulfanyl)prop-1-ene;1-propoxypropane
SMILESC=CCSSCC=C.CCCOCCC
InChIInChI=1S/C6H14O.C6H10S2/c1-3-5-7-6-4-2;1-3-5-7-8-6-4-2/h3-6H2,1-2H3;3-4H,1-2,5-6H2
InChIKeyDOKPDPODYDQGRV-UHFFFAOYSA-N
MW248.46 g/mol
LogP4.56
Rot. Bonds9

About 3-(prop-2-enyldisulfanyl)prop-1-ene;1-propoxypropane

3-(prop-2-enyldisulfanyl)prop-1-ene;1-propoxypropane (PubChem CID 174272346) has the molecular formula C12H24OS2 and a molecular weight of 248.46 g/mol. Its IUPAC name is 3-(prop-2-enyldisulfanyl)prop-1-ene;1-propoxypropane.

Molecular Properties

Compound Name3-(prop-2-enyldisulfanyl)prop-1-ene;1-propoxypropane
PubChem CID174272346
Molecular FormulaC12H24OS2
Molecular Weight248.46 g/mol
Exact Mass248.13
IUPAC Name3-(prop-2-enyldisulfanyl)prop-1-ene;1-propoxypropane
SMILESC=CCSSCC=C.CCCOCCC
InChIInChI=1S/C6H14O.C6H10S2/c1-3-5-7-6-4-2;1-3-5-7-8-6-4-2/h3-6H2,1-2H3;3-4H,1-2,5-6H2
InChIKeyDOKPDPODYDQGRV-UHFFFAOYSA-N
XLogP4.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.46
LogP ≤ 54.56
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 3-(prop-2-enyldisulfanyl)prop-1-ene;1-propoxypropane?
The IUPAC name of 3-(prop-2-enyldisulfanyl)prop-1-ene;1-propoxypropane (CID 174272346) is 3-(prop-2-enyldisulfanyl)prop-1-ene;1-propoxypropane.
What is the SMILES notation for 3-(prop-2-enyldisulfanyl)prop-1-ene;1-propoxypropane?
The canonical SMILES for 3-(prop-2-enyldisulfanyl)prop-1-ene;1-propoxypropane is C=CCSSCC=C.CCCOCCC.
What is the InChIKey of 3-(prop-2-enyldisulfanyl)prop-1-ene;1-propoxypropane?
The InChIKey is DOKPDPODYDQGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O.C6H10S2/c1-3-5-7-6-4-2;1-3-5-7-8-6-4-2/h3-6H2,1-2H3;3-4H,1-2,5-6H2.
What are the key properties of 3-(prop-2-enyldisulfanyl)prop-1-ene;1-propoxypropane?
3-(prop-2-enyldisulfanyl)prop-1-ene;1-propoxypropane has a molecular weight of 248.46 g/mol, XLogP of 4.56, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(prop-2-enyldisulfanyl)prop-1-ene;1-propoxypropane is sourced from PubChem (CID 174272346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).