(2E,4E)-2-(2-methoxyethylsulfanyl)-5,6,6-trimethylhepta-2,4-diene

C13H24OS — CID 142377219

IUPAC(2E,4E)-2-(2-methoxyethylsulfanyl)-5,6,6-trimethylhepta-2,4-diene
SMILESCOCCS/C(C)=C/C=C(\C)C(C)(C)C
InChIInChI=1S/C13H24OS/c1-11(13(3,4)5)7-8-12(2)15-10-9-14-6/h7-8H,9-10H2,1-6H3/b11-7+,12-8+
InChIKeyKASXLRDQLYGINP-MKICQXMISA-N
MW228.40 g/mol
LogP4.26
Rot. Bonds5

About (2E,4E)-2-(2-methoxyethylsulfanyl)-5,6,6-trimethylhepta-2,4-diene

(2E,4E)-2-(2-methoxyethylsulfanyl)-5,6,6-trimethylhepta-2,4-diene (PubChem CID 142377219) has the molecular formula C13H24OS and a molecular weight of 228.40 g/mol. Its IUPAC name is (2E,4E)-2-(2-methoxyethylsulfanyl)-5,6,6-trimethylhepta-2,4-diene.

Molecular Properties

Compound Name(2E,4E)-2-(2-methoxyethylsulfanyl)-5,6,6-trimethylhepta-2,4-diene
PubChem CID142377219
Molecular FormulaC13H24OS
Molecular Weight228.40 g/mol
Exact Mass228.15
IUPAC Name(2E,4E)-2-(2-methoxyethylsulfanyl)-5,6,6-trimethylhepta-2,4-diene
SMILESCOCCS/C(C)=C/C=C(\C)C(C)(C)C
InChIInChI=1S/C13H24OS/c1-11(13(3,4)5)7-8-12(2)15-10-9-14-6/h7-8H,9-10H2,1-6H3/b11-7+,12-8+
InChIKeyKASXLRDQLYGINP-MKICQXMISA-N
XLogP4.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
2-methoxyethyl-methyl-[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]sulfanium
CID 142377174
2-(4,4,6-Trimethylcyclohexa-1,5-dien-1-yl)sulfanylethanol
CID 145552751

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-(2-methoxyethylsulfanyl)-5,6,6-trimethylhepta-2,4-diene?
The IUPAC name of (2E,4E)-2-(2-methoxyethylsulfanyl)-5,6,6-trimethylhepta-2,4-diene (CID 142377219) is (2E,4E)-2-(2-methoxyethylsulfanyl)-5,6,6-trimethylhepta-2,4-diene.
What is the SMILES notation for (2E,4E)-2-(2-methoxyethylsulfanyl)-5,6,6-trimethylhepta-2,4-diene?
The canonical SMILES for (2E,4E)-2-(2-methoxyethylsulfanyl)-5,6,6-trimethylhepta-2,4-diene is COCCS/C(C)=C/C=C(\C)C(C)(C)C.
What is the InChIKey of (2E,4E)-2-(2-methoxyethylsulfanyl)-5,6,6-trimethylhepta-2,4-diene?
The InChIKey is KASXLRDQLYGINP-MKICQXMISA-N. The full InChI is InChI=1S/C13H24OS/c1-11(13(3,4)5)7-8-12(2)15-10-9-14-6/h7-8H,9-10H2,1-6H3/b11-7+,12-8+.
What are the key properties of (2E,4E)-2-(2-methoxyethylsulfanyl)-5,6,6-trimethylhepta-2,4-diene?
(2E,4E)-2-(2-methoxyethylsulfanyl)-5,6,6-trimethylhepta-2,4-diene has a molecular weight of 228.40 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-(2-methoxyethylsulfanyl)-5,6,6-trimethylhepta-2,4-diene is sourced from PubChem (CID 142377219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).