N-ethyl-N-(3-methylbutan-2-yl)(benzylsulfanyl)formamide

• ChemBase ID: 157313
• Molecular Formular: C15H23NOS
• Molecular Mass: 265.41422
• Monoisotopic Mass: 265.15003536
• SMILES: CCN(C(C)C(C)C)C(=O)SCc1ccccc1
• Canonical SMILES: CCN(C(C(C)C)C)C(=O)SCc1ccccc1
• InChI: InChI=1S/C15H23NOS/c1-5-16(13(4)12(2)3)15(17)18-11-14-9-7-6-8-10-14/h6-10,12-13H,5,11H2,1-4H3
• InChIKey: BXEHUCNTIZGSOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-(3-methylbutan-2-yl)(benzylsulfanyl)formamide
• IUPAC Traditional name: esprocarb
• Synonyms: S-Benzyl 1,2-dimethylpropyl(ethyl)thiocarbamate; Esprocarb; S-苄基-1,2-二甲基丙基(乙基)硫代氨基甲酸酯; 禾草畏/戊草丹

Database IDs

• CAS Number: 85785-20-2
• MDL Number: MFCD00210288
• PubChem SID: 162251450; 24860597
• PubChem CID: 91740

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4293656
• LogD (pH = 7.4): 4.4293656
• Log P: 4.4293656
• Molar Refractivity: 79.752 cm^3
• Polarizability: 31.22986 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: FD3830000
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3082
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 51/53
• Safety Statements: 60
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H331-H411
• GHS Precautionary statements: P261-P273-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3082 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C15H23NOS

DETAILS

Sigma Aldrich - 33898

Legal Information
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