[(1S)-2-(2,5-dichlorophenyl)-1-phenylethyl] thiocyanate

C15H11Cl2NS — CID 2303123

IUPAC[(1S)-2-(2,5-dichlorophenyl)-1-phenylethyl] thiocyanate
SMILESN#CS[C@@H](Cc1cc(Cl)ccc1Cl)c1ccccc1
InChIInChI=1S/C15H11Cl2NS/c16-13-6-7-14(17)12(8-13)9-15(19-10-18)11-4-2-1-3-5-11/h1-8,15H,9H2/t15-/m0/s1
InChIKeyRYKARBNGJVHWIL-HNNXBMFYSA-N
MW308.23 g/mol
LogP5.49
Rot. Bonds4

About [(1S)-2-(2,5-dichlorophenyl)-1-phenylethyl] thiocyanate

[(1S)-2-(2,5-dichlorophenyl)-1-phenylethyl] thiocyanate (PubChem CID 2303123) has the molecular formula C15H11Cl2NS and a molecular weight of 308.23 g/mol. Its IUPAC name is [(1S)-2-(2,5-dichlorophenyl)-1-phenylethyl] thiocyanate.

Molecular Properties

Compound Name[(1S)-2-(2,5-dichlorophenyl)-1-phenylethyl] thiocyanate
PubChem CID2303123
Molecular FormulaC15H11Cl2NS
Molecular Weight308.23 g/mol
Exact Mass307.00
IUPAC Name[(1S)-2-(2,5-dichlorophenyl)-1-phenylethyl] thiocyanate
SMILESN#CS[C@@H](Cc1cc(Cl)ccc1Cl)c1ccccc1
InChIInChI=1S/C15H11Cl2NS/c16-13-6-7-14(17)12(8-13)9-15(19-10-18)11-4-2-1-3-5-11/h1-8,15H,9H2/t15-/m0/s1
InChIKeyRYKARBNGJVHWIL-HNNXBMFYSA-N
XLogP5.49
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.23
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

1,4-dichloro-2-(3-chloro-2-methyl-3-phenylpropyl)benzene
CID 104846458
2-[2-(1-aminoethylsulfanyl)-2-phenylethyl]-4-chlorobenzonitrile
CID 170225584
[3-(2,5-dichlorophenyl)-2-methylpropyl] thiocyanate
CID 112718520
3-(2,5-dichlorophenyl)-2-phenylpropan-1-ol
CID 66059419
3-(2,5-dichlorophenyl)-2-phenylpropan-1-amine
CID 65431893
3-(2,5-dichlorophenyl)sulfanyl-3-phenylpropanenitrile
CID 62780606
[1-(3-chlorophenyl)-2-phosphanylethyl] thiocyanate
CID 175190095
[1-(3-chlorophenyl)-2-thiocyanatoethyl] thiocyanate
CID 11425345
[2-(5-chloro-2-cyanophenyl)-1-phenylethyl] carbamimidothioate
CID 170228191
1,4-dichloro-2-(3-chloro-2-methylpropyl)benzene
CID 64664629
1,4-dichloro-2-(2-methylpent-3-ynyl)benzene
CID 83931386
2-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]acetonitrile
CID 65317662

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(2,5-dichlorophenyl)-1-phenylethyl] thiocyanate?
The IUPAC name of [(1S)-2-(2,5-dichlorophenyl)-1-phenylethyl] thiocyanate (CID 2303123) is [(1S)-2-(2,5-dichlorophenyl)-1-phenylethyl] thiocyanate.
What is the SMILES notation for [(1S)-2-(2,5-dichlorophenyl)-1-phenylethyl] thiocyanate?
The canonical SMILES for [(1S)-2-(2,5-dichlorophenyl)-1-phenylethyl] thiocyanate is N#CS[C@@H](Cc1cc(Cl)ccc1Cl)c1ccccc1.
What is the InChIKey of [(1S)-2-(2,5-dichlorophenyl)-1-phenylethyl] thiocyanate?
The InChIKey is RYKARBNGJVHWIL-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H11Cl2NS/c16-13-6-7-14(17)12(8-13)9-15(19-10-18)11-4-2-1-3-5-11/h1-8,15H,9H2/t15-/m0/s1.
What are the key properties of [(1S)-2-(2,5-dichlorophenyl)-1-phenylethyl] thiocyanate?
[(1S)-2-(2,5-dichlorophenyl)-1-phenylethyl] thiocyanate has a molecular weight of 308.23 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(2,5-dichlorophenyl)-1-phenylethyl] thiocyanate is sourced from PubChem (CID 2303123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).