butylimino-methyl-oxo-phenyl-λ6-sulfane

C11H17NOS — CID 11820473

IUPACbutylimino-methyl-oxo-phenyl-λ6-sulfane
SMILESCCCCN=S(C)(=O)c1ccccc1
InChIInChI=1S/C11H17NOS/c1-3-4-10-12-14(2,13)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
InChIKeyPXZRHVCJFMXVOC-UHFFFAOYSA-N
MW211.33 g/mol
LogP2.94
Rot. Bonds4

About butylimino-methyl-oxo-phenyl-λ6-sulfane

butylimino-methyl-oxo-phenyl-λ6-sulfane (PubChem CID 11820473) has the molecular formula C11H17NOS and a molecular weight of 211.33 g/mol. Its IUPAC name is butylimino-methyl-oxo-phenyl-λ6-sulfane.

Molecular Properties

Compound Namebutylimino-methyl-oxo-phenyl-λ6-sulfane
PubChem CID11820473
Molecular FormulaC11H17NOS
Molecular Weight211.33 g/mol
Exact Mass211.10
IUPAC Namebutylimino-methyl-oxo-phenyl-λ6-sulfane
SMILESCCCCN=S(C)(=O)c1ccccc1
InChIInChI=1S/C11H17NOS/c1-3-4-10-12-14(2,13)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
InChIKeyPXZRHVCJFMXVOC-UHFFFAOYSA-N
XLogP2.94
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(R)-methyl phenyl sulfoxide
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(R)-(-)-S-Methyl-S-phenylsulfoximine
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(S)-(+)-N,S-Dimethyl-S-phenylsulfoximine
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Frequently Asked Questions

What is the IUPAC name of butylimino-methyl-oxo-phenyl-λ6-sulfane?
The IUPAC name of butylimino-methyl-oxo-phenyl-λ6-sulfane (CID 11820473) is butylimino-methyl-oxo-phenyl-λ6-sulfane.
What is the SMILES notation for butylimino-methyl-oxo-phenyl-λ6-sulfane?
The canonical SMILES for butylimino-methyl-oxo-phenyl-λ6-sulfane is CCCCN=S(C)(=O)c1ccccc1.
What is the InChIKey of butylimino-methyl-oxo-phenyl-λ6-sulfane?
The InChIKey is PXZRHVCJFMXVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NOS/c1-3-4-10-12-14(2,13)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3.
What are the key properties of butylimino-methyl-oxo-phenyl-λ6-sulfane?
butylimino-methyl-oxo-phenyl-λ6-sulfane has a molecular weight of 211.33 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butylimino-methyl-oxo-phenyl-λ6-sulfane is sourced from PubChem (CID 11820473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).