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

C14H27OS+ — CID 142377174

IUPAC2-methoxyethyl-methyl-[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]sulfanium
SMILESCOCC[S+](C)/C(C)=C/C=C(\C)C(C)(C)C
InChIInChI=1S/C14H27OS/c1-12(14(3,4)5)8-9-13(2)16(7)11-10-15-6/h8-9H,10-11H2,1-7H3/q+1/b12-8+,13-9+
InChIKeyDOPVPRFYOSCCEZ-QHKWOANTSA-N
MW243.44 g/mol
LogP3.78
Rot. Bonds5

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

2-methoxyethyl-methyl-[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]sulfanium (PubChem CID 142377174) has the molecular formula C14H27OS+ and a molecular weight of 243.44 g/mol. Its IUPAC name is 2-methoxyethyl-methyl-[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]sulfanium.

Molecular Properties

Compound Name2-methoxyethyl-methyl-[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]sulfanium
PubChem CID142377174
Molecular FormulaC14H27OS+
Molecular Weight243.44 g/mol
Exact Mass243.18
IUPAC Name2-methoxyethyl-methyl-[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]sulfanium
SMILESCOCC[S+](C)/C(C)=C/C=C(\C)C(C)(C)C
InChIInChI=1S/C14H27OS/c1-12(14(3,4)5)8-9-13(2)16(7)11-10-15-6/h8-9H,10-11H2,1-7H3/q+1/b12-8+,13-9+
InChIKeyDOPVPRFYOSCCEZ-QHKWOANTSA-N
XLogP3.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.44
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

cyclopenta-1,3-diene;(2S)-1-ethylsulfanyl-2-(methoxymethyl)-2-methylbutane
CID 54446759
4-methoxy-2-methyl-2-[(1E)-4-methylpenta-1,3-dienyl]thietane
CID 118447639
4-Methoxy-2-methyl-2-(4-methylpenta-1,3-dienyl)thietane
CID 123556590
ethane;2-methoxyethyl-methyl-[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]sulfanium
CID 142377173
ethane;2-methoxyethyl-[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]sulfanium
CID 142377218
4-(4-Tert-butylcyclohexa-2,4-dien-1-yl)-1,4-oxathian-4-ium
CID 164137019
(2E,4E)-2-(2-methoxyethylsulfanyl)-5,6,6-trimethylhepta-2,4-diene
CID 142377219
2-(4,4,6-Trimethylcyclohexa-1,5-dien-1-yl)sulfanylethanol
CID 145552751

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl-methyl-[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]sulfanium?
The IUPAC name of 2-methoxyethyl-methyl-[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]sulfanium (CID 142377174) is 2-methoxyethyl-methyl-[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]sulfanium.
What is the SMILES notation for 2-methoxyethyl-methyl-[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]sulfanium?
The canonical SMILES for 2-methoxyethyl-methyl-[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]sulfanium is COCC[S+](C)/C(C)=C/C=C(\C)C(C)(C)C.
What is the InChIKey of 2-methoxyethyl-methyl-[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]sulfanium?
The InChIKey is DOPVPRFYOSCCEZ-QHKWOANTSA-N. The full InChI is InChI=1S/C14H27OS/c1-12(14(3,4)5)8-9-13(2)16(7)11-10-15-6/h8-9H,10-11H2,1-7H3/q+1/b12-8+,13-9+.
What are the key properties of 2-methoxyethyl-methyl-[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]sulfanium?
2-methoxyethyl-methyl-[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]sulfanium has a molecular weight of 243.44 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl-methyl-[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]sulfanium is sourced from PubChem (CID 142377174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).