[(1S)-1-(4-chlorophenyl)ethyl] thiocyanate

C9H8ClNS — CID 58602680

IUPAC[(1S)-1-(4-chlorophenyl)ethyl] thiocyanate
SMILESC[C@H](SC#N)c1ccc(Cl)cc1
InChIInChI=1S/C9H8ClNS/c1-7(12-6-11)8-2-4-9(10)5-3-8/h2-5,7H,1H3/t7-/m0/s1
InChIKeyXXFKELMFSMNOBN-ZETCQYMHSA-N
MW197.69 g/mol
LogP3.62
Rot. Bonds2

About [(1S)-1-(4-chlorophenyl)ethyl] thiocyanate

[(1S)-1-(4-chlorophenyl)ethyl] thiocyanate (PubChem CID 58602680) has the molecular formula C9H8ClNS and a molecular weight of 197.69 g/mol. Its IUPAC name is [(1S)-1-(4-chlorophenyl)ethyl] thiocyanate.

Molecular Properties

Compound Name[(1S)-1-(4-chlorophenyl)ethyl] thiocyanate
PubChem CID58602680
Molecular FormulaC9H8ClNS
Molecular Weight197.69 g/mol
Exact Mass197.01
IUPAC Name[(1S)-1-(4-chlorophenyl)ethyl] thiocyanate
SMILESC[C@H](SC#N)c1ccc(Cl)cc1
InChIInChI=1S/C9H8ClNS/c1-7(12-6-11)8-2-4-9(10)5-3-8/h2-5,7H,1H3/t7-/m0/s1
InChIKeyXXFKELMFSMNOBN-ZETCQYMHSA-N
XLogP3.62
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.69
LogP ≤ 53.62
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-(1-thiocyanatoethyl)phenyl]ethyl thiocyanate
CID 57084794
4-[1-(4-chlorophenyl)ethyl]benzonitrile
CID 77428758
4-[1-(4-chlorophenyl)-2-hydroxypropyl]benzonitrile
CID 90078957
(2R)-2-(4-chlorophenyl)decanenitrile
CID 125465892
[2-(4-chlorophenyl)-2-thiocyanatoethyl] acetate
CID 86062997
2-[2-(4-chlorophenyl)propylidene]propanedinitrile
CID 11413295
3-(4-chlorophenyl)-2-ethylbutanenitrile
CID 174281848
4-[1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]ethyl]benzonitrile
CID 81353264
1-(4-chlorophenyl)ethaneselenol
CID 139265582
1-(4-chlorophenyl)ethylazanium
CID 18541873
2-(4-chlorophenyl)-2-(methylamino)acetonitrile;hydrochloride
CID 91664037
[(R)-(4-chlorophenyl)-cyanomethyl]-dimethylazanium
CID 6999079

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-chlorophenyl)ethyl] thiocyanate?
The IUPAC name of [(1S)-1-(4-chlorophenyl)ethyl] thiocyanate (CID 58602680) is [(1S)-1-(4-chlorophenyl)ethyl] thiocyanate.
What is the SMILES notation for [(1S)-1-(4-chlorophenyl)ethyl] thiocyanate?
The canonical SMILES for [(1S)-1-(4-chlorophenyl)ethyl] thiocyanate is C[C@H](SC#N)c1ccc(Cl)cc1.
What is the InChIKey of [(1S)-1-(4-chlorophenyl)ethyl] thiocyanate?
The InChIKey is XXFKELMFSMNOBN-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H8ClNS/c1-7(12-6-11)8-2-4-9(10)5-3-8/h2-5,7H,1H3/t7-/m0/s1.
What are the key properties of [(1S)-1-(4-chlorophenyl)ethyl] thiocyanate?
[(1S)-1-(4-chlorophenyl)ethyl] thiocyanate has a molecular weight of 197.69 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-chlorophenyl)ethyl] thiocyanate is sourced from PubChem (CID 58602680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).