2-phenyl-2-phenylsulfanyl-N-propan-2-ylpent-4-enimidoyl chloride

C20H22ClNS — CID 10246870

IUPAC2-phenyl-2-phenylsulfanyl-N-propan-2-ylpent-4-enimidoyl chloride
SMILESC=CCC(Sc1ccccc1)(/C(Cl)=N/C(C)C)c1ccccc1
InChIInChI=1S/C20H22ClNS/c1-4-15-20(19(21)22-16(2)3,17-11-7-5-8-12-17)23-18-13-9-6-10-14-18/h4-14,16H,1,15H2,2-3H3/b22-19-
InChIKeyPPVCBWVLZTVUDI-QOCHGBHMSA-N
MW343.92 g/mol
LogP6.30
Rot. Bonds7

About 2-phenyl-2-phenylsulfanyl-N-propan-2-ylpent-4-enimidoyl chloride

2-phenyl-2-phenylsulfanyl-N-propan-2-ylpent-4-enimidoyl chloride (PubChem CID 10246870) has the molecular formula C20H22ClNS and a molecular weight of 343.92 g/mol. Its IUPAC name is 2-phenyl-2-phenylsulfanyl-N-propan-2-ylpent-4-enimidoyl chloride.

Molecular Properties

Compound Name2-phenyl-2-phenylsulfanyl-N-propan-2-ylpent-4-enimidoyl chloride
PubChem CID10246870
Molecular FormulaC20H22ClNS
Molecular Weight343.92 g/mol
Exact Mass343.12
IUPAC Name2-phenyl-2-phenylsulfanyl-N-propan-2-ylpent-4-enimidoyl chloride
SMILESC=CCC(Sc1ccccc1)(/C(Cl)=N/C(C)C)c1ccccc1
InChIInChI=1S/C20H22ClNS/c1-4-15-20(19(21)22-16(2)3,17-11-7-5-8-12-17)23-18-13-9-6-10-14-18/h4-14,16H,1,15H2,2-3H3/b22-19-
InChIKeyPPVCBWVLZTVUDI-QOCHGBHMSA-N
XLogP6.30
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.92
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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
N-butan-2-yl-2-phenyl-2-phenylsulfanylbutanimidoyl chloride
CID 10020478
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 2-phenyl-2-phenylsulfanyl-N-propan-2-ylpent-4-enimidoyl chloride?
The IUPAC name of 2-phenyl-2-phenylsulfanyl-N-propan-2-ylpent-4-enimidoyl chloride (CID 10246870) is 2-phenyl-2-phenylsulfanyl-N-propan-2-ylpent-4-enimidoyl chloride.
What is the SMILES notation for 2-phenyl-2-phenylsulfanyl-N-propan-2-ylpent-4-enimidoyl chloride?
The canonical SMILES for 2-phenyl-2-phenylsulfanyl-N-propan-2-ylpent-4-enimidoyl chloride is C=CCC(Sc1ccccc1)(/C(Cl)=N/C(C)C)c1ccccc1.
What is the InChIKey of 2-phenyl-2-phenylsulfanyl-N-propan-2-ylpent-4-enimidoyl chloride?
The InChIKey is PPVCBWVLZTVUDI-QOCHGBHMSA-N. The full InChI is InChI=1S/C20H22ClNS/c1-4-15-20(19(21)22-16(2)3,17-11-7-5-8-12-17)23-18-13-9-6-10-14-18/h4-14,16H,1,15H2,2-3H3/b22-19-.
What are the key properties of 2-phenyl-2-phenylsulfanyl-N-propan-2-ylpent-4-enimidoyl chloride?
2-phenyl-2-phenylsulfanyl-N-propan-2-ylpent-4-enimidoyl chloride has a molecular weight of 343.92 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-phenylsulfanyl-N-propan-2-ylpent-4-enimidoyl chloride is sourced from PubChem (CID 10246870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).