S-isocyanato benzenecarbothioate

C8H5NO2S — CID 22254045

IUPACS-isocyanato benzenecarbothioate
SMILESO=C=NSC(=O)c1ccccc1
InChIInChI=1S/C8H5NO2S/c10-6-9-12-8(11)7-4-2-1-3-5-7/h1-5H
InChIKeyLOTYVSFSPCWCEQ-UHFFFAOYSA-N
MW179.20 g/mol
LogP1.81
Rot. Bonds2

About S-isocyanato benzenecarbothioate

S-isocyanato benzenecarbothioate (PubChem CID 22254045) has the molecular formula C8H5NO2S and a molecular weight of 179.20 g/mol. Its IUPAC name is S-isocyanato benzenecarbothioate.

Molecular Properties

Compound NameS-isocyanato benzenecarbothioate
PubChem CID22254045
Molecular FormulaC8H5NO2S
Molecular Weight179.20 g/mol
Exact Mass179.00
IUPAC NameS-isocyanato benzenecarbothioate
SMILESO=C=NSC(=O)c1ccccc1
InChIInChI=1S/C8H5NO2S/c10-6-9-12-8(11)7-4-2-1-3-5-7/h1-5H
InChIKeyLOTYVSFSPCWCEQ-UHFFFAOYSA-N
XLogP1.81
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-amino benzenecarbothioate
CID 569822
S-ethynyl benzenecarbothioate
CID 88520034
S-methylsulfanyl benzenecarbothioate
CID 15469185
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
diphenylmethanone;hydron;fluoride
CID 21465824
S-diphenylphosphinothioyl benzenecarbothioate
CID 10861163
CID 88599219
CID 88599219
diphenylmethanone;isocyanic acid
CID 87839825
[1-isocyanato-2-(2-isocyanato-2-phenylethenoxy)ethenyl]benzene
CID 155661358
benzoyl isocyanate;thiourea
CID 162243838
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione bromide
CID 86754555

Frequently Asked Questions

What is the IUPAC name of S-isocyanato benzenecarbothioate?
The IUPAC name of S-isocyanato benzenecarbothioate (CID 22254045) is S-isocyanato benzenecarbothioate.
What is the SMILES notation for S-isocyanato benzenecarbothioate?
The canonical SMILES for S-isocyanato benzenecarbothioate is O=C=NSC(=O)c1ccccc1.
What is the InChIKey of S-isocyanato benzenecarbothioate?
The InChIKey is LOTYVSFSPCWCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO2S/c10-6-9-12-8(11)7-4-2-1-3-5-7/h1-5H.
What are the key properties of S-isocyanato benzenecarbothioate?
S-isocyanato benzenecarbothioate has a molecular weight of 179.20 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-isocyanato benzenecarbothioate is sourced from PubChem (CID 22254045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).