cyclopenten-1-ylmethyl-methylimino-oxo-phenyl-λ6-sulfane

C13H17NOS — CID 16680147

IUPACcyclopenten-1-ylmethyl-methylimino-oxo-phenyl-λ6-sulfane
SMILESCN=S(=O)(CC1=CCCC1)c1ccccc1
InChIInChI=1S/C13H17NOS/c1-14-16(15,11-12-7-5-6-8-12)13-9-3-2-4-10-13/h2-4,7,9-10H,5-6,8,11H2,1H3
InChIKeyVFMHBZFQVFQNLA-UHFFFAOYSA-N
MW235.35 g/mol
LogP3.25
Rot. Bonds3

About cyclopenten-1-ylmethyl-methylimino-oxo-phenyl-λ6-sulfane

cyclopenten-1-ylmethyl-methylimino-oxo-phenyl-λ6-sulfane (PubChem CID 16680147) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is cyclopenten-1-ylmethyl-methylimino-oxo-phenyl-λ6-sulfane.

Molecular Properties

Compound Namecyclopenten-1-ylmethyl-methylimino-oxo-phenyl-λ6-sulfane
PubChem CID16680147
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Namecyclopenten-1-ylmethyl-methylimino-oxo-phenyl-λ6-sulfane
SMILESCN=S(=O)(CC1=CCCC1)c1ccccc1
InChIInChI=1S/C13H17NOS/c1-14-16(15,11-12-7-5-6-8-12)13-9-3-2-4-10-13/h2-4,7,9-10H,5-6,8,11H2,1H3
InChIKeyVFMHBZFQVFQNLA-UHFFFAOYSA-N
XLogP3.25
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Ethylsulphonyl)benzene
CID 69032
Butyl phenyl sulfone
CID 238507
((1-Methylethyl)sulfonyl)benzene
CID 199476
Phenyl vinyl sulphoxide
CID 88544
N-Methyl-S,S-diphenylsulfoximine
CID 374284
Ethylphenylsulfoxide
CID 138143
Prenylphenyl sulfide
CID 329234
(R)-(-)-S-Methyl-S-phenylsulfoximine
CID 25036286
(S)-(+)-N,S-Dimethyl-S-phenylsulfoximine
CID 25037842
(Methylsulfonimidoyl)benzene
CID 290021
Methyl(methylimino)(phenyl)-lambda6-sulfanone
CID 519772
(Allylsulphinyl)benzene
CID 87928

Frequently Asked Questions

What is the IUPAC name of cyclopenten-1-ylmethyl-methylimino-oxo-phenyl-λ6-sulfane?
The IUPAC name of cyclopenten-1-ylmethyl-methylimino-oxo-phenyl-λ6-sulfane (CID 16680147) is cyclopenten-1-ylmethyl-methylimino-oxo-phenyl-λ6-sulfane.
What is the SMILES notation for cyclopenten-1-ylmethyl-methylimino-oxo-phenyl-λ6-sulfane?
The canonical SMILES for cyclopenten-1-ylmethyl-methylimino-oxo-phenyl-λ6-sulfane is CN=S(=O)(CC1=CCCC1)c1ccccc1.
What is the InChIKey of cyclopenten-1-ylmethyl-methylimino-oxo-phenyl-λ6-sulfane?
The InChIKey is VFMHBZFQVFQNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-14-16(15,11-12-7-5-6-8-12)13-9-3-2-4-10-13/h2-4,7,9-10H,5-6,8,11H2,1H3.
What are the key properties of cyclopenten-1-ylmethyl-methylimino-oxo-phenyl-λ6-sulfane?
cyclopenten-1-ylmethyl-methylimino-oxo-phenyl-λ6-sulfane has a molecular weight of 235.35 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenten-1-ylmethyl-methylimino-oxo-phenyl-λ6-sulfane is sourced from PubChem (CID 16680147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).