O-[1-(2-cyanophenyl)ethyl] benzenecarbothioate

C16H13NOS — CID 175116463

IUPACO-[1-(2-cyanophenyl)ethyl] benzenecarbothioate
SMILESCC(OC(=S)c1ccccc1)c1ccccc1C#N
InChIInChI=1S/C16H13NOS/c1-12(15-10-6-5-9-14(15)11-17)18-16(19)13-7-3-2-4-8-13/h2-10,12H,1H3
InChIKeyZSNLGDGBBIJKGH-UHFFFAOYSA-N
MW267.35 g/mol
LogP4.01
Rot. Bonds3

About O-[1-(2-cyanophenyl)ethyl] benzenecarbothioate

O-[1-(2-cyanophenyl)ethyl] benzenecarbothioate (PubChem CID 175116463) has the molecular formula C16H13NOS and a molecular weight of 267.35 g/mol. Its IUPAC name is O-[1-(2-cyanophenyl)ethyl] benzenecarbothioate.

Molecular Properties

Compound NameO-[1-(2-cyanophenyl)ethyl] benzenecarbothioate
PubChem CID175116463
Molecular FormulaC16H13NOS
Molecular Weight267.35 g/mol
Exact Mass267.07
IUPAC NameO-[1-(2-cyanophenyl)ethyl] benzenecarbothioate
SMILESCC(OC(=S)c1ccccc1)c1ccccc1C#N
InChIInChI=1S/C16H13NOS/c1-12(15-10-6-5-9-14(15)11-17)18-16(19)13-7-3-2-4-8-13/h2-10,12H,1H3
InChIKeyZSNLGDGBBIJKGH-UHFFFAOYSA-N
XLogP4.01
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;bis(2-propan-2-ylbenzonitrile)
CID 67297775
2-(1-amino-2-hydroxypropyl)benzonitrile
CID 55294755
1-(2-cyanophenyl)butyl benzoate
CID 70559394
O-[1-(4-methylsulfanylphenyl)ethyl] benzenecarbothioate
CID 101050410
2-[(1S,2R)-1-amino-2-hydroxypropyl]benzonitrile;hydrochloride
CID 171267325
2-[amino(hydroxy)methyl]benzonitrile
CID 22991713
[(1R)-1-(2-cyanophenyl)ethyl] N-[3-methyl-5-(4-phenylphenyl)-1,2-oxazol-4-yl]carbamate
CID 141284386
2-(difluoromethyl)benzonitrile
CID 57421356
methyl (2S)-2-amino-2-(2-cyanophenyl)acetate
CID 130692626
O-cyano benzenecarbothioate;O-(2-methylpropyl) benzenecarbothioate
CID 175129518
diethyl 2-(2-cyanophenyl)propanedioate
CID 13050091
[1-(2-cyanophenyl)-3-phenylprop-2-ynyl] methyl carbonate
CID 154719623

Frequently Asked Questions

What is the IUPAC name of O-[1-(2-cyanophenyl)ethyl] benzenecarbothioate?
The IUPAC name of O-[1-(2-cyanophenyl)ethyl] benzenecarbothioate (CID 175116463) is O-[1-(2-cyanophenyl)ethyl] benzenecarbothioate.
What is the SMILES notation for O-[1-(2-cyanophenyl)ethyl] benzenecarbothioate?
The canonical SMILES for O-[1-(2-cyanophenyl)ethyl] benzenecarbothioate is CC(OC(=S)c1ccccc1)c1ccccc1C#N.
What is the InChIKey of O-[1-(2-cyanophenyl)ethyl] benzenecarbothioate?
The InChIKey is ZSNLGDGBBIJKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NOS/c1-12(15-10-6-5-9-14(15)11-17)18-16(19)13-7-3-2-4-8-13/h2-10,12H,1H3.
What are the key properties of O-[1-(2-cyanophenyl)ethyl] benzenecarbothioate?
O-[1-(2-cyanophenyl)ethyl] benzenecarbothioate has a molecular weight of 267.35 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[1-(2-cyanophenyl)ethyl] benzenecarbothioate is sourced from PubChem (CID 175116463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).