3-(4-ethenoxy-2-methylbutan-2-yl)sulfanyl-1-methoxy-3-methylbutane

C13H24O2S+2 — CID 123387101

IUPAC3-(4-ethenoxy-2-methylbutan-2-yl)sulfanyl-1-methoxy-3-methylbutane
SMILESC=[C+]OCCC(C)(C)SC(C)(C)CCO[CH2+]
InChIInChI=1S/C13H24O2S/c1-7-15-11-9-13(4,5)16-12(2,3)8-10-14-6/h1,6,8-11H2,2-5H3/q+2
InChIKeyKPSHLCSCUOKPDM-UHFFFAOYSA-N
MW244.40 g/mol
LogP3.83
Rot. Bonds9

About 3-(4-ethenoxy-2-methylbutan-2-yl)sulfanyl-1-methoxy-3-methylbutane

3-(4-ethenoxy-2-methylbutan-2-yl)sulfanyl-1-methoxy-3-methylbutane (PubChem CID 123387101) has the molecular formula C13H24O2S+2 and a molecular weight of 244.40 g/mol. Its IUPAC name is 3-(4-ethenoxy-2-methylbutan-2-yl)sulfanyl-1-methoxy-3-methylbutane.

Molecular Properties

Compound Name3-(4-ethenoxy-2-methylbutan-2-yl)sulfanyl-1-methoxy-3-methylbutane
PubChem CID123387101
Molecular FormulaC13H24O2S+2
Molecular Weight244.40 g/mol
Exact Mass244.15
IUPAC Name3-(4-ethenoxy-2-methylbutan-2-yl)sulfanyl-1-methoxy-3-methylbutane
SMILESC=[C+]OCCC(C)(C)SC(C)(C)CCO[CH2+]
InChIInChI=1S/C13H24O2S/c1-7-15-11-9-13(4,5)16-12(2,3)8-10-14-6/h1,6,8-11H2,2-5H3/q+2
InChIKeyKPSHLCSCUOKPDM-UHFFFAOYSA-N
XLogP3.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-Tert-butylsulfanyl-1-methoxy-2-(methoxymethyl)butane
CID 53929127
3-Tert-butylsulfanyl-1-methoxy-3-methylbutane
CID 86117675

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethenoxy-2-methylbutan-2-yl)sulfanyl-1-methoxy-3-methylbutane?
The IUPAC name of 3-(4-ethenoxy-2-methylbutan-2-yl)sulfanyl-1-methoxy-3-methylbutane (CID 123387101) is 3-(4-ethenoxy-2-methylbutan-2-yl)sulfanyl-1-methoxy-3-methylbutane.
What is the SMILES notation for 3-(4-ethenoxy-2-methylbutan-2-yl)sulfanyl-1-methoxy-3-methylbutane?
The canonical SMILES for 3-(4-ethenoxy-2-methylbutan-2-yl)sulfanyl-1-methoxy-3-methylbutane is C=[C+]OCCC(C)(C)SC(C)(C)CCO[CH2+].
What is the InChIKey of 3-(4-ethenoxy-2-methylbutan-2-yl)sulfanyl-1-methoxy-3-methylbutane?
The InChIKey is KPSHLCSCUOKPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2S/c1-7-15-11-9-13(4,5)16-12(2,3)8-10-14-6/h1,6,8-11H2,2-5H3/q+2.
What are the key properties of 3-(4-ethenoxy-2-methylbutan-2-yl)sulfanyl-1-methoxy-3-methylbutane?
3-(4-ethenoxy-2-methylbutan-2-yl)sulfanyl-1-methoxy-3-methylbutane has a molecular weight of 244.40 g/mol, XLogP of 3.83, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethenoxy-2-methylbutan-2-yl)sulfanyl-1-methoxy-3-methylbutane is sourced from PubChem (CID 123387101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).