[1-(3-chlorophenyl)-2-thiocyanatoethyl] thiocyanate

C10H7ClN2S2 — CID 11425345

IUPAC[1-(3-chlorophenyl)-2-thiocyanatoethyl] thiocyanate
SMILESN#CSCC(SC#N)c1cccc(Cl)c1
InChIInChI=1S/C10H7ClN2S2/c11-9-3-1-2-8(4-9)10(15-7-13)5-14-6-12/h1-4,10H,5H2
InChIKeyYZIXSIBDFZQBOB-UHFFFAOYSA-N
MW254.77 g/mol
LogP3.81
Rot. Bonds4

About [1-(3-chlorophenyl)-2-thiocyanatoethyl] thiocyanate

[1-(3-chlorophenyl)-2-thiocyanatoethyl] thiocyanate (PubChem CID 11425345) has the molecular formula C10H7ClN2S2 and a molecular weight of 254.77 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-2-thiocyanatoethyl] thiocyanate.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-2-thiocyanatoethyl] thiocyanate
PubChem CID11425345
Molecular FormulaC10H7ClN2S2
Molecular Weight254.77 g/mol
Exact Mass253.97
IUPAC Name[1-(3-chlorophenyl)-2-thiocyanatoethyl] thiocyanate
SMILESN#CSCC(SC#N)c1cccc(Cl)c1
InChIInChI=1S/C10H7ClN2S2/c11-9-3-1-2-8(4-9)10(15-7-13)5-14-6-12/h1-4,10H,5H2
InChIKeyYZIXSIBDFZQBOB-UHFFFAOYSA-N
XLogP3.81
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.77
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(3-chlorophenyl)-2-phosphanylethyl] thiocyanate
CID 175190095
[1-(4-bromophenyl)-2-thiocyanatoethyl] thiocyanate
CID 11066478
(2R)-2-(3-chlorophenyl)butanenitrile
CID 175457455
[(1S)-2-(2,5-dichlorophenyl)-1-phenylethyl] thiocyanate
CID 2303123
1-(3-chlorophenyl)-2-propan-2-ylsulfanylethanol
CID 65132101
4-(3-chlorophenyl)pentanenitrile
CID 83924586
3-(3-chlorophenyl)pentanenitrile
CID 83685399
2-(3-chlorophenyl)-3-trimethylsilylpropanenitrile
CID 11031921
[(1R)-1-(3-chlorophenyl)ethyl]cyanamide
CID 81372417
3-(3-chlorophenyl)-3-hydroxypropanenitrile
CID 13004554
(2S)-2-(3-chlorophenyl)-2-(methylamino)acetonitrile
CID 28699729
2-(3-chlorophenyl)-3-methylhexanenitrile
CID 107886154

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-2-thiocyanatoethyl] thiocyanate?
The IUPAC name of [1-(3-chlorophenyl)-2-thiocyanatoethyl] thiocyanate (CID 11425345) is [1-(3-chlorophenyl)-2-thiocyanatoethyl] thiocyanate.
What is the SMILES notation for [1-(3-chlorophenyl)-2-thiocyanatoethyl] thiocyanate?
The canonical SMILES for [1-(3-chlorophenyl)-2-thiocyanatoethyl] thiocyanate is N#CSCC(SC#N)c1cccc(Cl)c1.
What is the InChIKey of [1-(3-chlorophenyl)-2-thiocyanatoethyl] thiocyanate?
The InChIKey is YZIXSIBDFZQBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2S2/c11-9-3-1-2-8(4-9)10(15-7-13)5-14-6-12/h1-4,10H,5H2.
What are the key properties of [1-(3-chlorophenyl)-2-thiocyanatoethyl] thiocyanate?
[1-(3-chlorophenyl)-2-thiocyanatoethyl] thiocyanate has a molecular weight of 254.77 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-2-thiocyanatoethyl] thiocyanate is sourced from PubChem (CID 11425345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).