ethyl-methyl-[(E)-3-(4-prop-2-enoxycyclohex-2-en-1-yl)prop-2-enyl]sulfanium

C15H25OS+ — CID 163965404

IUPACethyl-methyl-[(E)-3-(4-prop-2-enoxycyclohex-2-en-1-yl)prop-2-enyl]sulfanium
SMILESC=CCOC1C=CC(/C=C/C[S+](C)CC)CC1
InChIInChI=1S/C15H25OS/c1-4-12-16-15-10-8-14(9-11-15)7-6-13-17(3)5-2/h4,6-8,10,14-15H,1,5,9,11-13H2,2-3H3/q+1/b7-6+
InChIKeySLGGJSSMXIHTGD-VOTSOKGWSA-N
MW253.43 g/mol
LogP3.35
Rot. Bonds7

About ethyl-methyl-[(E)-3-(4-prop-2-enoxycyclohex-2-en-1-yl)prop-2-enyl]sulfanium

ethyl-methyl-[(E)-3-(4-prop-2-enoxycyclohex-2-en-1-yl)prop-2-enyl]sulfanium (PubChem CID 163965404) has the molecular formula C15H25OS+ and a molecular weight of 253.43 g/mol. Its IUPAC name is ethyl-methyl-[(E)-3-(4-prop-2-enoxycyclohex-2-en-1-yl)prop-2-enyl]sulfanium.

Molecular Properties

Compound Nameethyl-methyl-[(E)-3-(4-prop-2-enoxycyclohex-2-en-1-yl)prop-2-enyl]sulfanium
PubChem CID163965404
Molecular FormulaC15H25OS+
Molecular Weight253.43 g/mol
Exact Mass253.16
IUPAC Nameethyl-methyl-[(E)-3-(4-prop-2-enoxycyclohex-2-en-1-yl)prop-2-enyl]sulfanium
SMILESC=CCOC1C=CC(/C=C/C[S+](C)CC)CC1
InChIInChI=1S/C15H25OS/c1-4-12-16-15-10-8-14(9-11-15)7-6-13-17(3)5-2/h4,6-8,10,14-15H,1,5,9,11-13H2,2-3H3/q+1/b7-6+
InChIKeySLGGJSSMXIHTGD-VOTSOKGWSA-N
XLogP3.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 53.35
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl-methyl-[(E)-3-(4-prop-2-enoxycyclohex-2-en-1-yl)prop-2-enyl]sulfanium?
The IUPAC name of ethyl-methyl-[(E)-3-(4-prop-2-enoxycyclohex-2-en-1-yl)prop-2-enyl]sulfanium (CID 163965404) is ethyl-methyl-[(E)-3-(4-prop-2-enoxycyclohex-2-en-1-yl)prop-2-enyl]sulfanium.
What is the SMILES notation for ethyl-methyl-[(E)-3-(4-prop-2-enoxycyclohex-2-en-1-yl)prop-2-enyl]sulfanium?
The canonical SMILES for ethyl-methyl-[(E)-3-(4-prop-2-enoxycyclohex-2-en-1-yl)prop-2-enyl]sulfanium is C=CCOC1C=CC(/C=C/C[S+](C)CC)CC1.
What is the InChIKey of ethyl-methyl-[(E)-3-(4-prop-2-enoxycyclohex-2-en-1-yl)prop-2-enyl]sulfanium?
The InChIKey is SLGGJSSMXIHTGD-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H25OS/c1-4-12-16-15-10-8-14(9-11-15)7-6-13-17(3)5-2/h4,6-8,10,14-15H,1,5,9,11-13H2,2-3H3/q+1/b7-6+.
What are the key properties of ethyl-methyl-[(E)-3-(4-prop-2-enoxycyclohex-2-en-1-yl)prop-2-enyl]sulfanium?
ethyl-methyl-[(E)-3-(4-prop-2-enoxycyclohex-2-en-1-yl)prop-2-enyl]sulfanium has a molecular weight of 253.43 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-methyl-[(E)-3-(4-prop-2-enoxycyclohex-2-en-1-yl)prop-2-enyl]sulfanium is sourced from PubChem (CID 163965404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).