N-butan-2-yl-2-phenyl-2-phenylsulfanylbutanimidoyl chloride

C20H24ClNS — CID 10020478

IUPACN-butan-2-yl-2-phenyl-2-phenylsulfanylbutanimidoyl chloride
SMILESCCC(C)/N=C(\Cl)C(CC)(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C20H24ClNS/c1-4-16(3)22-19(21)20(5-2,17-12-8-6-9-13-17)23-18-14-10-7-11-15-18/h6-16H,4-5H2,1-3H3/b22-19-
InChIKeyBPPQJOJLFCRFIA-QOCHGBHMSA-N
MW345.94 g/mol
LogP6.52
Rot. Bonds7

About N-butan-2-yl-2-phenyl-2-phenylsulfanylbutanimidoyl chloride

N-butan-2-yl-2-phenyl-2-phenylsulfanylbutanimidoyl chloride (PubChem CID 10020478) has the molecular formula C20H24ClNS and a molecular weight of 345.94 g/mol. Its IUPAC name is N-butan-2-yl-2-phenyl-2-phenylsulfanylbutanimidoyl chloride.

Molecular Properties

Compound NameN-butan-2-yl-2-phenyl-2-phenylsulfanylbutanimidoyl chloride
PubChem CID10020478
Molecular FormulaC20H24ClNS
Molecular Weight345.94 g/mol
Exact Mass345.13
IUPAC NameN-butan-2-yl-2-phenyl-2-phenylsulfanylbutanimidoyl chloride
SMILESCCC(C)/N=C(\Cl)C(CC)(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C20H24ClNS/c1-4-16(3)22-19(21)20(5-2,17-12-8-6-9-13-17)23-18-14-10-7-11-15-18/h6-16H,4-5H2,1-3H3/b22-19-
InChIKeyBPPQJOJLFCRFIA-QOCHGBHMSA-N
XLogP6.52
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.94
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-butan-2-yl-2-phenyl-2-phenylsulfanylethenimine
CID 10107776
N-butan-2-yl-2-phenyl-2-phenylsulfanylethanimidoyl chloride
CID 10471110
2,2-diphenyl-N-propan-2-ylethanimidoyl chloride
CID 10683566
5-phenyl-2-(2-phenylsulfanylpropan-2-yl)-3,4-dihydro-2H-pyrrole
CID 162407809
3-Ethyl-5-phenyl-2,3-dihydro-1,4-benzothiazepine
CID 57296921
N-ethyl-2-(4-phenylsulfanylphenyl)non-1-en-3-imine
CID 131989294
N-(2-methylprop-2-enyl)-2-(4-phenylsulfanylphenyl)non-1-en-3-imine
CID 131989296
N-ethyl-1-(4-phenylsulfanylphenyl)ethanimine
CID 143369902
(1z)-2-Chloro-2,2-diphenyl-n-(propan-2-yl)ethanimidoyl chloride
CID 229101
2-phenyl-2-phenylsulfanyl-N-propan-2-ylpent-4-enimidoyl chloride
CID 10246870
5-(2-phenylethyl)-2-(phenylsulfanylmethyl)-3,4-dihydro-2H-pyrrole
CID 102245470
N-[(Z)-2-chloro-2-phenylsulfanylethenyl]-1,1-diphenylmethanimine
CID 102477137

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-phenyl-2-phenylsulfanylbutanimidoyl chloride?
The IUPAC name of N-butan-2-yl-2-phenyl-2-phenylsulfanylbutanimidoyl chloride (CID 10020478) is N-butan-2-yl-2-phenyl-2-phenylsulfanylbutanimidoyl chloride.
What is the SMILES notation for N-butan-2-yl-2-phenyl-2-phenylsulfanylbutanimidoyl chloride?
The canonical SMILES for N-butan-2-yl-2-phenyl-2-phenylsulfanylbutanimidoyl chloride is CCC(C)/N=C(\Cl)C(CC)(Sc1ccccc1)c1ccccc1.
What is the InChIKey of N-butan-2-yl-2-phenyl-2-phenylsulfanylbutanimidoyl chloride?
The InChIKey is BPPQJOJLFCRFIA-QOCHGBHMSA-N. The full InChI is InChI=1S/C20H24ClNS/c1-4-16(3)22-19(21)20(5-2,17-12-8-6-9-13-17)23-18-14-10-7-11-15-18/h6-16H,4-5H2,1-3H3/b22-19-.
What are the key properties of N-butan-2-yl-2-phenyl-2-phenylsulfanylbutanimidoyl chloride?
N-butan-2-yl-2-phenyl-2-phenylsulfanylbutanimidoyl chloride has a molecular weight of 345.94 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-phenyl-2-phenylsulfanylbutanimidoyl chloride is sourced from PubChem (CID 10020478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).