2-[[(E)-4-methylsulfanyl-2,2-bis[2-(oxiran-2-ylmethoxy)ethyl]but-3-enoxy]methyl]oxirane

C18H30O6S — CID 175622490

IUPAC2-[[(E)-4-methylsulfanyl-2,2-bis[2-(oxiran-2-ylmethoxy)ethyl]but-3-enoxy]methyl]oxirane
SMILESCS/C=C/C(CCOCC1CO1)(CCOCC1CO1)COCC1CO1
InChIInChI=1S/C18H30O6S/c1-25-7-4-18(14-21-10-17-13-24-17,2-5-19-8-15-11-22-15)3-6-20-9-16-12-23-16/h4,7,15-17H,2-3,5-6,8-14H2,1H3/b7-4+
InChIKeyWQJNWFWHXWGFGN-QPJJXVBHSA-N
MW374.50 g/mol
LogP1.88
Rot. Bonds16

About 2-[[(E)-4-methylsulfanyl-2,2-bis[2-(oxiran-2-ylmethoxy)ethyl]but-3-enoxy]methyl]oxirane

2-[[(E)-4-methylsulfanyl-2,2-bis[2-(oxiran-2-ylmethoxy)ethyl]but-3-enoxy]methyl]oxirane (PubChem CID 175622490) has the molecular formula C18H30O6S and a molecular weight of 374.50 g/mol. Its IUPAC name is 2-[[(E)-4-methylsulfanyl-2,2-bis[2-(oxiran-2-ylmethoxy)ethyl]but-3-enoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[(E)-4-methylsulfanyl-2,2-bis[2-(oxiran-2-ylmethoxy)ethyl]but-3-enoxy]methyl]oxirane
PubChem CID175622490
Molecular FormulaC18H30O6S
Molecular Weight374.50 g/mol
Exact Mass374.18
IUPAC Name2-[[(E)-4-methylsulfanyl-2,2-bis[2-(oxiran-2-ylmethoxy)ethyl]but-3-enoxy]methyl]oxirane
SMILESCS/C=C/C(CCOCC1CO1)(CCOCC1CO1)COCC1CO1
InChIInChI=1S/C18H30O6S/c1-25-7-4-18(14-21-10-17-13-24-17,2-5-19-8-15-11-22-15)3-6-20-9-16-12-23-16/h4,7,15-17H,2-3,5-6,8-14H2,1H3/b7-4+
InChIKeyWQJNWFWHXWGFGN-QPJJXVBHSA-N
XLogP1.88
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-4-methylsulfanyl-2,2-bis[2-(oxiran-2-ylmethoxy)ethyl]but-3-enoxy]methyl]oxirane?
The IUPAC name of 2-[[(E)-4-methylsulfanyl-2,2-bis[2-(oxiran-2-ylmethoxy)ethyl]but-3-enoxy]methyl]oxirane (CID 175622490) is 2-[[(E)-4-methylsulfanyl-2,2-bis[2-(oxiran-2-ylmethoxy)ethyl]but-3-enoxy]methyl]oxirane.
What is the SMILES notation for 2-[[(E)-4-methylsulfanyl-2,2-bis[2-(oxiran-2-ylmethoxy)ethyl]but-3-enoxy]methyl]oxirane?
The canonical SMILES for 2-[[(E)-4-methylsulfanyl-2,2-bis[2-(oxiran-2-ylmethoxy)ethyl]but-3-enoxy]methyl]oxirane is CS/C=C/C(CCOCC1CO1)(CCOCC1CO1)COCC1CO1.
What is the InChIKey of 2-[[(E)-4-methylsulfanyl-2,2-bis[2-(oxiran-2-ylmethoxy)ethyl]but-3-enoxy]methyl]oxirane?
The InChIKey is WQJNWFWHXWGFGN-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H30O6S/c1-25-7-4-18(14-21-10-17-13-24-17,2-5-19-8-15-11-22-15)3-6-20-9-16-12-23-16/h4,7,15-17H,2-3,5-6,8-14H2,1H3/b7-4+.
What are the key properties of 2-[[(E)-4-methylsulfanyl-2,2-bis[2-(oxiran-2-ylmethoxy)ethyl]but-3-enoxy]methyl]oxirane?
2-[[(E)-4-methylsulfanyl-2,2-bis[2-(oxiran-2-ylmethoxy)ethyl]but-3-enoxy]methyl]oxirane has a molecular weight of 374.50 g/mol, XLogP of 1.88, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-4-methylsulfanyl-2,2-bis[2-(oxiran-2-ylmethoxy)ethyl]but-3-enoxy]methyl]oxirane is sourced from PubChem (CID 175622490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).