2-[(Z)-3-methyl-4-(methylsulfanylmethoxy)but-2-enoxy]oxane

C12H22O3S — CID 59748871

IUPAC2-[(Z)-3-methyl-4-(methylsulfanylmethoxy)but-2-enoxy]oxane
SMILESCSCOC/C(C)=C\COC1CCCCO1
InChIInChI=1S/C12H22O3S/c1-11(9-13-10-16-2)6-8-15-12-5-3-4-7-14-12/h6,12H,3-5,7-10H2,1-2H3/b11-6-
InChIKeyUEIITRCOQFPYLL-WDZFZDKYSA-N
MW246.37 g/mol
LogP2.81
Rot. Bonds7

About 2-[(Z)-3-methyl-4-(methylsulfanylmethoxy)but-2-enoxy]oxane

2-[(Z)-3-methyl-4-(methylsulfanylmethoxy)but-2-enoxy]oxane (PubChem CID 59748871) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is 2-[(Z)-3-methyl-4-(methylsulfanylmethoxy)but-2-enoxy]oxane.

Molecular Properties

Compound Name2-[(Z)-3-methyl-4-(methylsulfanylmethoxy)but-2-enoxy]oxane
PubChem CID59748871
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name2-[(Z)-3-methyl-4-(methylsulfanylmethoxy)but-2-enoxy]oxane
SMILESCSCOC/C(C)=C\COC1CCCCO1
InChIInChI=1S/C12H22O3S/c1-11(9-13-10-16-2)6-8-15-12-5-3-4-7-14-12/h6,12H,3-5,7-10H2,1-2H3/b11-6-
InChIKeyUEIITRCOQFPYLL-WDZFZDKYSA-N
XLogP2.81
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-((2-Methyl-2-propenyl)oxy)tetrahydro-2H-pyran
CID 376761
2-[(E)-but-2-enoxy]oxane
CID 11788432
2-[(E)-2-methylbut-2-enoxy]tetrahydropyran
CID 12623536
2-[(E)-2-methylpent-2-en-4-ynoxy]oxane
CID 10583524
3-Iodo-2-(3-methylbut-2-enoxy)oxane
CID 10891766
(2S,3R)-3-iodo-2-(3-methylbut-2-enoxy)oxane
CID 11609054
2-[(Z)-2-methylbut-2-enoxy]oxane
CID 12623535
2-[(Z)-4-[(methylthio)methoxy]but-2-enoxy]tetrahydropyran
CID 24978270
(3R)-3-iodo-2-(3-methylbut-2-enoxy)oxane
CID 135073352
CID 177859839
CID 177859839
2H-Pyran, tetrahydro-2-[(3-methyl-2-butenyl)oxy]-
CID 10702299
2-But-2-enoxyoxane
CID 11744943

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-3-methyl-4-(methylsulfanylmethoxy)but-2-enoxy]oxane?
The IUPAC name of 2-[(Z)-3-methyl-4-(methylsulfanylmethoxy)but-2-enoxy]oxane (CID 59748871) is 2-[(Z)-3-methyl-4-(methylsulfanylmethoxy)but-2-enoxy]oxane.
What is the SMILES notation for 2-[(Z)-3-methyl-4-(methylsulfanylmethoxy)but-2-enoxy]oxane?
The canonical SMILES for 2-[(Z)-3-methyl-4-(methylsulfanylmethoxy)but-2-enoxy]oxane is CSCOC/C(C)=C\COC1CCCCO1.
What is the InChIKey of 2-[(Z)-3-methyl-4-(methylsulfanylmethoxy)but-2-enoxy]oxane?
The InChIKey is UEIITRCOQFPYLL-WDZFZDKYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-11(9-13-10-16-2)6-8-15-12-5-3-4-7-14-12/h6,12H,3-5,7-10H2,1-2H3/b11-6-.
What are the key properties of 2-[(Z)-3-methyl-4-(methylsulfanylmethoxy)but-2-enoxy]oxane?
2-[(Z)-3-methyl-4-(methylsulfanylmethoxy)but-2-enoxy]oxane has a molecular weight of 246.37 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-3-methyl-4-(methylsulfanylmethoxy)but-2-enoxy]oxane is sourced from PubChem (CID 59748871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).