N-tert-butyl-1-phenylsulfanylmethanimidoyl chloride

C11H14ClNS — CID 13158176

IUPACN-tert-butyl-1-phenylsulfanylmethanimidoyl chloride
SMILESCC(C)(C)/N=C(\Cl)Sc1ccccc1
InChIInChI=1S/C11H14ClNS/c1-11(2,3)13-10(12)14-9-7-5-4-6-8-9/h4-8H,1-3H3/b13-10+
InChIKeyZXVJLUVKHQWUCK-JLHYYAGUSA-N
MW227.76 g/mol
LogP4.17
Rot. Bonds1

About N-tert-butyl-1-phenylsulfanylmethanimidoyl chloride

N-tert-butyl-1-phenylsulfanylmethanimidoyl chloride (PubChem CID 13158176) has the molecular formula C11H14ClNS and a molecular weight of 227.76 g/mol. Its IUPAC name is N-tert-butyl-1-phenylsulfanylmethanimidoyl chloride.

Molecular Properties

Compound NameN-tert-butyl-1-phenylsulfanylmethanimidoyl chloride
PubChem CID13158176
Molecular FormulaC11H14ClNS
Molecular Weight227.76 g/mol
Exact Mass227.05
IUPAC NameN-tert-butyl-1-phenylsulfanylmethanimidoyl chloride
SMILESCC(C)(C)/N=C(\Cl)Sc1ccccc1
InChIInChI=1S/C11H14ClNS/c1-11(2,3)13-10(12)14-9-7-5-4-6-8-9/h4-8H,1-3H3/b13-10+
InChIKeyZXVJLUVKHQWUCK-JLHYYAGUSA-N
XLogP4.17
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.76
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-phenylsulfanylmethanimidoyl chloride?
The IUPAC name of N-tert-butyl-1-phenylsulfanylmethanimidoyl chloride (CID 13158176) is N-tert-butyl-1-phenylsulfanylmethanimidoyl chloride.
What is the SMILES notation for N-tert-butyl-1-phenylsulfanylmethanimidoyl chloride?
The canonical SMILES for N-tert-butyl-1-phenylsulfanylmethanimidoyl chloride is CC(C)(C)/N=C(\Cl)Sc1ccccc1.
What is the InChIKey of N-tert-butyl-1-phenylsulfanylmethanimidoyl chloride?
The InChIKey is ZXVJLUVKHQWUCK-JLHYYAGUSA-N. The full InChI is InChI=1S/C11H14ClNS/c1-11(2,3)13-10(12)14-9-7-5-4-6-8-9/h4-8H,1-3H3/b13-10+.
What are the key properties of N-tert-butyl-1-phenylsulfanylmethanimidoyl chloride?
N-tert-butyl-1-phenylsulfanylmethanimidoyl chloride has a molecular weight of 227.76 g/mol, XLogP of 4.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-phenylsulfanylmethanimidoyl chloride is sourced from PubChem (CID 13158176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).