[(E)-4,4-dimethylpent-2-enyl]-methylimino-oxo-phenyl-λ6-sulfane

C14H21NOS — CID 101351722

IUPAC[(E)-4,4-dimethylpent-2-enyl]-methylimino-oxo-phenyl-λ6-sulfane
SMILESCN=S(=O)(C/C=C/C(C)(C)C)c1ccccc1
InChIInChI=1S/C14H21NOS/c1-14(2,3)11-8-12-17(16,15-4)13-9-6-5-7-10-13/h5-11H,12H2,1-4H3/b11-8+
InChIKeyXQEXFDYKDAVFOZ-DHZHZOJOSA-N
MW251.40 g/mol
LogP3.75
Rot. Bonds3

About [(E)-4,4-dimethylpent-2-enyl]-methylimino-oxo-phenyl-λ6-sulfane

[(E)-4,4-dimethylpent-2-enyl]-methylimino-oxo-phenyl-λ6-sulfane (PubChem CID 101351722) has the molecular formula C14H21NOS and a molecular weight of 251.40 g/mol. Its IUPAC name is [(E)-4,4-dimethylpent-2-enyl]-methylimino-oxo-phenyl-λ6-sulfane.

Molecular Properties

Compound Name[(E)-4,4-dimethylpent-2-enyl]-methylimino-oxo-phenyl-λ6-sulfane
PubChem CID101351722
Molecular FormulaC14H21NOS
Molecular Weight251.40 g/mol
Exact Mass251.13
IUPAC Name[(E)-4,4-dimethylpent-2-enyl]-methylimino-oxo-phenyl-λ6-sulfane
SMILESCN=S(=O)(C/C=C/C(C)(C)C)c1ccccc1
InChIInChI=1S/C14H21NOS/c1-14(2,3)11-8-12-17(16,15-4)13-9-6-5-7-10-13/h5-11H,12H2,1-4H3/b11-8+
InChIKeyXQEXFDYKDAVFOZ-DHZHZOJOSA-N
XLogP3.75
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-4,4-dimethylpent-2-enyl]-methylimino-oxo-phenyl-λ6-sulfane?
The IUPAC name of [(E)-4,4-dimethylpent-2-enyl]-methylimino-oxo-phenyl-λ6-sulfane (CID 101351722) is [(E)-4,4-dimethylpent-2-enyl]-methylimino-oxo-phenyl-λ6-sulfane.
What is the SMILES notation for [(E)-4,4-dimethylpent-2-enyl]-methylimino-oxo-phenyl-λ6-sulfane?
The canonical SMILES for [(E)-4,4-dimethylpent-2-enyl]-methylimino-oxo-phenyl-λ6-sulfane is CN=S(=O)(C/C=C/C(C)(C)C)c1ccccc1.
What is the InChIKey of [(E)-4,4-dimethylpent-2-enyl]-methylimino-oxo-phenyl-λ6-sulfane?
The InChIKey is XQEXFDYKDAVFOZ-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H21NOS/c1-14(2,3)11-8-12-17(16,15-4)13-9-6-5-7-10-13/h5-11H,12H2,1-4H3/b11-8+.
What are the key properties of [(E)-4,4-dimethylpent-2-enyl]-methylimino-oxo-phenyl-λ6-sulfane?
[(E)-4,4-dimethylpent-2-enyl]-methylimino-oxo-phenyl-λ6-sulfane has a molecular weight of 251.40 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4,4-dimethylpent-2-enyl]-methylimino-oxo-phenyl-λ6-sulfane is sourced from PubChem (CID 101351722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).