N-butan-2-yl-2-phenyl-2-phenylsulfanylethanimidoyl chloride

C18H20ClNS — CID 10471110

IUPACN-butan-2-yl-2-phenyl-2-phenylsulfanylethanimidoyl chloride
SMILESCCC(C)/N=C(\Cl)C(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C18H20ClNS/c1-3-14(2)20-18(19)17(15-10-6-4-7-11-15)21-16-12-8-5-9-13-16/h4-14,17H,3H2,1-2H3/b20-18-
InChIKeyAWJHJFWUZXFJAC-ZZEZOPTASA-N
MW317.89 g/mol
LogP5.96
Rot. Bonds6

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

N-butan-2-yl-2-phenyl-2-phenylsulfanylethanimidoyl chloride (PubChem CID 10471110) has the molecular formula C18H20ClNS and a molecular weight of 317.89 g/mol. Its IUPAC name is N-butan-2-yl-2-phenyl-2-phenylsulfanylethanimidoyl chloride.

Molecular Properties

Compound NameN-butan-2-yl-2-phenyl-2-phenylsulfanylethanimidoyl chloride
PubChem CID10471110
Molecular FormulaC18H20ClNS
Molecular Weight317.89 g/mol
Exact Mass317.10
IUPAC NameN-butan-2-yl-2-phenyl-2-phenylsulfanylethanimidoyl chloride
SMILESCCC(C)/N=C(\Cl)C(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C18H20ClNS/c1-3-14(2)20-18(19)17(15-10-6-4-7-11-15)21-16-12-8-5-9-13-16/h4-14,17H,3H2,1-2H3/b20-18-
InChIKeyAWJHJFWUZXFJAC-ZZEZOPTASA-N
XLogP5.96
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.89
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-butan-2-yl-2-phenyl-2-phenylsulfanylethanimidoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butan-2-yl-2-phenyl-2-phenylsulfanylethenimine
CID 10107776
N-[(2S)-3-methyl-1-phenylsulfanylbutan-2-yl]-1-phenylmethanimine
CID 101940442
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
6-Chloro-4a,11a-dihydrobenzo[b][1,4]benzothiazepine
CID 70858452
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
(E)-4-[4-[(Z,4E)-4-(1-chloroethylidene)oct-5-enyl]sulfanylphenyl]-N,3-dimethylbut-2-en-1-imine;ethene
CID 142073367
N-ethyl-1-(4-phenylsulfanylphenyl)ethanimine
CID 143369902
(Z)-N-methyl-1-(2-phenylsulfanylphenyl)pent-2-en-1-imine
CID 143567467
N-butan-2-yl-2-phenyl-2-phenylsulfanylbutanimidoyl chloride
CID 10020478
2-phenyl-2-phenylsulfanyl-N-propan-2-ylpent-4-enimidoyl chloride
CID 10246870

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-phenyl-2-phenylsulfanylethanimidoyl chloride?
The IUPAC name of N-butan-2-yl-2-phenyl-2-phenylsulfanylethanimidoyl chloride (CID 10471110) is N-butan-2-yl-2-phenyl-2-phenylsulfanylethanimidoyl chloride.
What is the SMILES notation for N-butan-2-yl-2-phenyl-2-phenylsulfanylethanimidoyl chloride?
The canonical SMILES for N-butan-2-yl-2-phenyl-2-phenylsulfanylethanimidoyl chloride is CCC(C)/N=C(\Cl)C(Sc1ccccc1)c1ccccc1.
What is the InChIKey of N-butan-2-yl-2-phenyl-2-phenylsulfanylethanimidoyl chloride?
The InChIKey is AWJHJFWUZXFJAC-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H20ClNS/c1-3-14(2)20-18(19)17(15-10-6-4-7-11-15)21-16-12-8-5-9-13-16/h4-14,17H,3H2,1-2H3/b20-18-.
What are the key properties of N-butan-2-yl-2-phenyl-2-phenylsulfanylethanimidoyl chloride?
N-butan-2-yl-2-phenyl-2-phenylsulfanylethanimidoyl chloride has a molecular weight of 317.89 g/mol, XLogP of 5.96, 6 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-phenylsulfanylethanimidoyl chloride is sourced from PubChem (CID 10471110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).