ethane;2-methoxyethyl-[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]sulfanium

C15H31OS+ — CID 142377218

IUPACethane;2-methoxyethyl-[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]sulfanium
SMILESCC.COCC[SH+]/C(C)=C/C=C(\C)C(C)(C)C
InChIInChI=1S/C13H24OS.C2H6/c1-11(13(3,4)5)7-8-12(2)15-10-9-14-6;1-2/h7-8H,9-10H2,1-6H3;1-2H3/p+1/b11-7+,12-8+;
InChIKeyOGEVBFCDXIDOEP-GCHDFIKQSA-O
MW259.48 g/mol
LogP4.37
Rot. Bonds5

About ethane;2-methoxyethyl-[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]sulfanium

ethane;2-methoxyethyl-[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]sulfanium (PubChem CID 142377218) has the molecular formula C15H31OS+ and a molecular weight of 259.48 g/mol. Its IUPAC name is ethane;2-methoxyethyl-[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]sulfanium.

Molecular Properties

Compound Nameethane;2-methoxyethyl-[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]sulfanium
PubChem CID142377218
Molecular FormulaC15H31OS+
Molecular Weight259.48 g/mol
Exact Mass259.21
IUPAC Nameethane;2-methoxyethyl-[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]sulfanium
SMILESCC.COCC[SH+]/C(C)=C/C=C(\C)C(C)(C)C
InChIInChI=1S/C13H24OS.C2H6/c1-11(13(3,4)5)7-8-12(2)15-10-9-14-6;1-2/h7-8H,9-10H2,1-6H3;1-2H3/p+1/b11-7+,12-8+;
InChIKeyOGEVBFCDXIDOEP-GCHDFIKQSA-O
XLogP4.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.48
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

cyclopenta-1,3-diene;(2S)-1-ethylsulfanyl-2-(methoxymethyl)-2-methylbutane
CID 54446759
ethane;2-methoxyethyl-methyl-[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]sulfanium
CID 142377173
2-methoxyethyl-methyl-[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]sulfanium
CID 142377174
(2E,4E)-2-(2-methoxyethylsulfanyl)-5,6,6-trimethylhepta-2,4-diene
CID 142377219

Frequently Asked Questions

What is the IUPAC name of ethane;2-methoxyethyl-[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]sulfanium?
The IUPAC name of ethane;2-methoxyethyl-[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]sulfanium (CID 142377218) is ethane;2-methoxyethyl-[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]sulfanium.
What is the SMILES notation for ethane;2-methoxyethyl-[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]sulfanium?
The canonical SMILES for ethane;2-methoxyethyl-[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]sulfanium is CC.COCC[SH+]/C(C)=C/C=C(\C)C(C)(C)C.
What is the InChIKey of ethane;2-methoxyethyl-[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]sulfanium?
The InChIKey is OGEVBFCDXIDOEP-GCHDFIKQSA-O. The full InChI is InChI=1S/C13H24OS.C2H6/c1-11(13(3,4)5)7-8-12(2)15-10-9-14-6;1-2/h7-8H,9-10H2,1-6H3;1-2H3/p+1/b11-7+,12-8+;.
What are the key properties of ethane;2-methoxyethyl-[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]sulfanium?
ethane;2-methoxyethyl-[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]sulfanium has a molecular weight of 259.48 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methoxyethyl-[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]sulfanium is sourced from PubChem (CID 142377218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).