2-methoxy-4-[[[(3Z)-penta-1,3-dien-2-yl]disulfanyl]methyl]-1,3-dioxolane

C10H16O3S2 — CID 142531789

IUPAC2-methoxy-4-[[[(3Z)-penta-1,3-dien-2-yl]disulfanyl]methyl]-1,3-dioxolane
SMILESC=C(/C=C\C)SSCC1COC(OC)O1
InChIInChI=1S/C10H16O3S2/c1-4-5-8(2)15-14-7-9-6-12-10(11-3)13-9/h4-5,9-10H,2,6-7H2,1,3H3/b5-4-
InChIKeyXPPVNJDBKFOVDL-PLNGDYQASA-N
MW248.37 g/mol
LogP2.80
Rot. Bonds6

About 2-methoxy-4-[[[(3Z)-penta-1,3-dien-2-yl]disulfanyl]methyl]-1,3-dioxolane

2-methoxy-4-[[[(3Z)-penta-1,3-dien-2-yl]disulfanyl]methyl]-1,3-dioxolane (PubChem CID 142531789) has the molecular formula C10H16O3S2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 2-methoxy-4-[[[(3Z)-penta-1,3-dien-2-yl]disulfanyl]methyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-methoxy-4-[[[(3Z)-penta-1,3-dien-2-yl]disulfanyl]methyl]-1,3-dioxolane
PubChem CID142531789
Molecular FormulaC10H16O3S2
Molecular Weight248.37 g/mol
Exact Mass248.05
IUPAC Name2-methoxy-4-[[[(3Z)-penta-1,3-dien-2-yl]disulfanyl]methyl]-1,3-dioxolane
SMILESC=C(/C=C\C)SSCC1COC(OC)O1
InChIInChI=1S/C10H16O3S2/c1-4-5-8(2)15-14-7-9-6-12-10(11-3)13-9/h4-5,9-10H,2,6-7H2,1,3H3/b5-4-
InChIKeyXPPVNJDBKFOVDL-PLNGDYQASA-N
XLogP2.80
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[[[(3Z)-penta-1,3-dien-2-yl]disulfanyl]methyl]-1,3-dioxolane?
The IUPAC name of 2-methoxy-4-[[[(3Z)-penta-1,3-dien-2-yl]disulfanyl]methyl]-1,3-dioxolane (CID 142531789) is 2-methoxy-4-[[[(3Z)-penta-1,3-dien-2-yl]disulfanyl]methyl]-1,3-dioxolane.
What is the SMILES notation for 2-methoxy-4-[[[(3Z)-penta-1,3-dien-2-yl]disulfanyl]methyl]-1,3-dioxolane?
The canonical SMILES for 2-methoxy-4-[[[(3Z)-penta-1,3-dien-2-yl]disulfanyl]methyl]-1,3-dioxolane is C=C(/C=C\C)SSCC1COC(OC)O1.
What is the InChIKey of 2-methoxy-4-[[[(3Z)-penta-1,3-dien-2-yl]disulfanyl]methyl]-1,3-dioxolane?
The InChIKey is XPPVNJDBKFOVDL-PLNGDYQASA-N. The full InChI is InChI=1S/C10H16O3S2/c1-4-5-8(2)15-14-7-9-6-12-10(11-3)13-9/h4-5,9-10H,2,6-7H2,1,3H3/b5-4-.
What are the key properties of 2-methoxy-4-[[[(3Z)-penta-1,3-dien-2-yl]disulfanyl]methyl]-1,3-dioxolane?
2-methoxy-4-[[[(3Z)-penta-1,3-dien-2-yl]disulfanyl]methyl]-1,3-dioxolane has a molecular weight of 248.37 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[[[(3Z)-penta-1,3-dien-2-yl]disulfanyl]methyl]-1,3-dioxolane is sourced from PubChem (CID 142531789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).