benzylimino-oxo-[(E)-pent-1-enyl]-phenyl-λ6-sulfane

C18H21NOS — CID 138970932

IUPACbenzylimino-oxo-[(E)-pent-1-enyl]-phenyl-λ6-sulfane
SMILESCCC/C=C/S(=O)(=NCc1ccccc1)c1ccccc1
InChIInChI=1S/C18H21NOS/c1-2-3-10-15-21(20,18-13-8-5-9-14-18)19-16-17-11-6-4-7-12-17/h4-15H,2-3,16H2,1H3/b15-10+
InChIKeyZVVGESFQGDIWST-XNTDXEJSSA-N
MW299.44 g/mol
LogP5.03
Rot. Bonds6

About benzylimino-oxo-[(E)-pent-1-enyl]-phenyl-λ6-sulfane

benzylimino-oxo-[(E)-pent-1-enyl]-phenyl-λ6-sulfane (PubChem CID 138970932) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is benzylimino-oxo-[(E)-pent-1-enyl]-phenyl-λ6-sulfane.

Molecular Properties

Compound Namebenzylimino-oxo-[(E)-pent-1-enyl]-phenyl-λ6-sulfane
PubChem CID138970932
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC Namebenzylimino-oxo-[(E)-pent-1-enyl]-phenyl-λ6-sulfane
SMILESCCC/C=C/S(=O)(=NCc1ccccc1)c1ccccc1
InChIInChI=1S/C18H21NOS/c1-2-3-10-15-21(20,18-13-8-5-9-14-18)19-16-17-11-6-4-7-12-17/h4-15H,2-3,16H2,1H3/b15-10+
InChIKeyZVVGESFQGDIWST-XNTDXEJSSA-N
XLogP5.03
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.44
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzylimino-oxo-[(E)-pent-1-enyl]-phenyl-λ6-sulfane?
The IUPAC name of benzylimino-oxo-[(E)-pent-1-enyl]-phenyl-λ6-sulfane (CID 138970932) is benzylimino-oxo-[(E)-pent-1-enyl]-phenyl-λ6-sulfane.
What is the SMILES notation for benzylimino-oxo-[(E)-pent-1-enyl]-phenyl-λ6-sulfane?
The canonical SMILES for benzylimino-oxo-[(E)-pent-1-enyl]-phenyl-λ6-sulfane is CCC/C=C/S(=O)(=NCc1ccccc1)c1ccccc1.
What is the InChIKey of benzylimino-oxo-[(E)-pent-1-enyl]-phenyl-λ6-sulfane?
The InChIKey is ZVVGESFQGDIWST-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H21NOS/c1-2-3-10-15-21(20,18-13-8-5-9-14-18)19-16-17-11-6-4-7-12-17/h4-15H,2-3,16H2,1H3/b15-10+.
What are the key properties of benzylimino-oxo-[(E)-pent-1-enyl]-phenyl-λ6-sulfane?
benzylimino-oxo-[(E)-pent-1-enyl]-phenyl-λ6-sulfane has a molecular weight of 299.44 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzylimino-oxo-[(E)-pent-1-enyl]-phenyl-λ6-sulfane is sourced from PubChem (CID 138970932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).