2,2-dimethyl-3-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]oxirane

C16H22OS — CID 6536852

IUPAC2,2-dimethyl-3-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]oxirane
SMILESC/C(=C\CSc1ccccc1)CCC1OC1(C)C
InChIInChI=1S/C16H22OS/c1-13(9-10-15-16(2,3)17-15)11-12-18-14-7-5-4-6-8-14/h4-8,11,15H,9-10,12H2,1-3H3/b13-11+
InChIKeyFPZNQXDILQMSIU-ACCUITESSA-N
MW262.42 g/mol
LogP4.68
Rot. Bonds6

About 2,2-dimethyl-3-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]oxirane

2,2-dimethyl-3-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]oxirane (PubChem CID 6536852) has the molecular formula C16H22OS and a molecular weight of 262.42 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]oxirane.

Molecular Properties

Compound Name2,2-dimethyl-3-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]oxirane
PubChem CID6536852
Molecular FormulaC16H22OS
Molecular Weight262.42 g/mol
Exact Mass262.14
IUPAC Name2,2-dimethyl-3-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]oxirane
SMILESC/C(=C\CSc1ccccc1)CCC1OC1(C)C
InChIInChI=1S/C16H22OS/c1-13(9-10-15-16(2,3)17-15)11-12-18-14-7-5-4-6-8-14/h4-8,11,15H,9-10,12H2,1-3H3/b13-11+
InChIKeyFPZNQXDILQMSIU-ACCUITESSA-N
XLogP4.68
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]oxirane?
The IUPAC name of 2,2-dimethyl-3-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]oxirane (CID 6536852) is 2,2-dimethyl-3-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]oxirane.
What is the SMILES notation for 2,2-dimethyl-3-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]oxirane?
The canonical SMILES for 2,2-dimethyl-3-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]oxirane is C/C(=C\CSc1ccccc1)CCC1OC1(C)C.
What is the InChIKey of 2,2-dimethyl-3-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]oxirane?
The InChIKey is FPZNQXDILQMSIU-ACCUITESSA-N. The full InChI is InChI=1S/C16H22OS/c1-13(9-10-15-16(2,3)17-15)11-12-18-14-7-5-4-6-8-14/h4-8,11,15H,9-10,12H2,1-3H3/b13-11+.
What are the key properties of 2,2-dimethyl-3-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]oxirane?
2,2-dimethyl-3-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]oxirane has a molecular weight of 262.42 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]oxirane is sourced from PubChem (CID 6536852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).