O-cyano benzenecarbothioate;O-(2-methylpropyl) benzenecarbothioate

C19H19NO2S2 — CID 175129518

IUPACO-cyano benzenecarbothioate;O-(2-methylpropyl) benzenecarbothioate
SMILESCC(C)COC(=S)c1ccccc1.N#COC(=S)c1ccccc1
InChIInChI=1S/C11H14OS.C8H5NOS/c1-9(2)8-12-11(13)10-6-4-3-5-7-10;9-6-10-8(11)7-4-2-1-3-5-7/h3-7,9H,8H2,1-2H3;1-5H
InChIKeyFFVADFSMRSRILI-UHFFFAOYSA-N
MW357.50 g/mol
LogP4.89
Rot. Bonds4

About O-cyano benzenecarbothioate;O-(2-methylpropyl) benzenecarbothioate

O-cyano benzenecarbothioate;O-(2-methylpropyl) benzenecarbothioate (PubChem CID 175129518) has the molecular formula C19H19NO2S2 and a molecular weight of 357.50 g/mol. Its IUPAC name is O-cyano benzenecarbothioate;O-(2-methylpropyl) benzenecarbothioate.

Molecular Properties

Compound NameO-cyano benzenecarbothioate;O-(2-methylpropyl) benzenecarbothioate
PubChem CID175129518
Molecular FormulaC19H19NO2S2
Molecular Weight357.50 g/mol
Exact Mass357.09
IUPAC NameO-cyano benzenecarbothioate;O-(2-methylpropyl) benzenecarbothioate
SMILESCC(C)COC(=S)c1ccccc1.N#COC(=S)c1ccccc1
InChIInChI=1S/C11H14OS.C8H5NOS/c1-9(2)8-12-11(13)10-6-4-3-5-7-10;9-6-10-8(11)7-4-2-1-3-5-7/h3-7,9H,8H2,1-2H3;1-5H
InChIKeyFFVADFSMRSRILI-UHFFFAOYSA-N
XLogP4.89
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzenecarbothioic S-acid;O-cyano benzenecarbothioate;propane
CID 175153529
O-(3-cyanopropyl) benzenecarbothioate
CID 169100429
O-(2-cyanoethyl) benzenecarbothioate
CID 87380015
O-[2-(4-chlorophenyl)propyl] benzenecarbothioate
CID 87433599
benzenecarbonothioyloxymethyl 2-methylpropanoate
CID 139615023
2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate
CID 174922501
2-methylpropyl 2-benzoylbenzoate
CID 142743650
2-methylpropyl (E)-3-(2-cyanophenyl)prop-2-enoate
CID 175176691
2-methylpropyl (E)-2-cyano-3-(2-hydroxyphenyl)prop-2-enoate
CID 139578103
O-[1-(2-cyanophenyl)ethyl] benzenecarbothioate
CID 175116463
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
2-methylpropyl 3-benzoyl-4-methylpentanoate
CID 91536280

Frequently Asked Questions

What is the IUPAC name of O-cyano benzenecarbothioate;O-(2-methylpropyl) benzenecarbothioate?
The IUPAC name of O-cyano benzenecarbothioate;O-(2-methylpropyl) benzenecarbothioate (CID 175129518) is O-cyano benzenecarbothioate;O-(2-methylpropyl) benzenecarbothioate.
What is the SMILES notation for O-cyano benzenecarbothioate;O-(2-methylpropyl) benzenecarbothioate?
The canonical SMILES for O-cyano benzenecarbothioate;O-(2-methylpropyl) benzenecarbothioate is CC(C)COC(=S)c1ccccc1.N#COC(=S)c1ccccc1.
What is the InChIKey of O-cyano benzenecarbothioate;O-(2-methylpropyl) benzenecarbothioate?
The InChIKey is FFVADFSMRSRILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14OS.C8H5NOS/c1-9(2)8-12-11(13)10-6-4-3-5-7-10;9-6-10-8(11)7-4-2-1-3-5-7/h3-7,9H,8H2,1-2H3;1-5H.
What are the key properties of O-cyano benzenecarbothioate;O-(2-methylpropyl) benzenecarbothioate?
O-cyano benzenecarbothioate;O-(2-methylpropyl) benzenecarbothioate has a molecular weight of 357.50 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-cyano benzenecarbothioate;O-(2-methylpropyl) benzenecarbothioate is sourced from PubChem (CID 175129518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).