hex-3-ynyl-oxo-pent-4-enylimino-phenyl-λ6-sulfane

C17H23NOS — CID 135015960

IUPAChex-3-ynyl-oxo-pent-4-enylimino-phenyl-λ6-sulfane
SMILESC=CCCCN=S(=O)(CCC#CCC)c1ccccc1
InChIInChI=1S/C17H23NOS/c1-3-5-7-12-16-20(19,18-15-11-6-4-2)17-13-9-8-10-14-17/h4,8-10,13-14H,2-3,6,11-12,15-16H2,1H3
InChIKeyXEORRZYYUZAVLU-UHFFFAOYSA-N
MW289.44 g/mol
LogP4.28
Rot. Bonds7

About hex-3-ynyl-oxo-pent-4-enylimino-phenyl-λ6-sulfane

hex-3-ynyl-oxo-pent-4-enylimino-phenyl-λ6-sulfane (PubChem CID 135015960) has the molecular formula C17H23NOS and a molecular weight of 289.44 g/mol. Its IUPAC name is hex-3-ynyl-oxo-pent-4-enylimino-phenyl-λ6-sulfane.

Molecular Properties

Compound Namehex-3-ynyl-oxo-pent-4-enylimino-phenyl-λ6-sulfane
PubChem CID135015960
Molecular FormulaC17H23NOS
Molecular Weight289.44 g/mol
Exact Mass289.15
IUPAC Namehex-3-ynyl-oxo-pent-4-enylimino-phenyl-λ6-sulfane
SMILESC=CCCCN=S(=O)(CCC#CCC)c1ccccc1
InChIInChI=1S/C17H23NOS/c1-3-5-7-12-16-20(19,18-15-11-6-4-2)17-13-9-8-10-14-17/h4,8-10,13-14H,2-3,6,11-12,15-16H2,1H3
InChIKeyXEORRZYYUZAVLU-UHFFFAOYSA-N
XLogP4.28
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hex-3-ynyl-oxo-pent-4-enylimino-phenyl-λ6-sulfane?
The IUPAC name of hex-3-ynyl-oxo-pent-4-enylimino-phenyl-λ6-sulfane (CID 135015960) is hex-3-ynyl-oxo-pent-4-enylimino-phenyl-λ6-sulfane.
What is the SMILES notation for hex-3-ynyl-oxo-pent-4-enylimino-phenyl-λ6-sulfane?
The canonical SMILES for hex-3-ynyl-oxo-pent-4-enylimino-phenyl-λ6-sulfane is C=CCCCN=S(=O)(CCC#CCC)c1ccccc1.
What is the InChIKey of hex-3-ynyl-oxo-pent-4-enylimino-phenyl-λ6-sulfane?
The InChIKey is XEORRZYYUZAVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NOS/c1-3-5-7-12-16-20(19,18-15-11-6-4-2)17-13-9-8-10-14-17/h4,8-10,13-14H,2-3,6,11-12,15-16H2,1H3.
What are the key properties of hex-3-ynyl-oxo-pent-4-enylimino-phenyl-λ6-sulfane?
hex-3-ynyl-oxo-pent-4-enylimino-phenyl-λ6-sulfane has a molecular weight of 289.44 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-3-ynyl-oxo-pent-4-enylimino-phenyl-λ6-sulfane is sourced from PubChem (CID 135015960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).