S-(tetrazolidin-5-yl) benzenecarbothioate

C8H10N4OS — CID 134098672

IUPACS-(tetrazolidin-5-yl) benzenecarbothioate
SMILESO=C(SC1NNNN1)c1ccccc1
InChIInChI=1S/C8H10N4OS/c13-7(6-4-2-1-3-5-6)14-8-9-11-12-10-8/h1-5,8-12H
InChIKeyWQNKAXUZBFPFMI-UHFFFAOYSA-N
MW210.26 g/mol
LogP-0.04
Rot. Bonds2

About S-(tetrazolidin-5-yl) benzenecarbothioate

S-(tetrazolidin-5-yl) benzenecarbothioate (PubChem CID 134098672) has the molecular formula C8H10N4OS and a molecular weight of 210.26 g/mol. Its IUPAC name is S-(tetrazolidin-5-yl) benzenecarbothioate.

Molecular Properties

Compound NameS-(tetrazolidin-5-yl) benzenecarbothioate
PubChem CID134098672
Molecular FormulaC8H10N4OS
Molecular Weight210.26 g/mol
Exact Mass210.06
IUPAC NameS-(tetrazolidin-5-yl) benzenecarbothioate
SMILESO=C(SC1NNNN1)c1ccccc1
InChIInChI=1S/C8H10N4OS/c13-7(6-4-2-1-3-5-6)14-8-9-11-12-10-8/h1-5,8-12H
InChIKeyWQNKAXUZBFPFMI-UHFFFAOYSA-N
XLogP-0.04
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-amino benzenecarbothioate
CID 569822
S-methylsulfanyl benzenecarbothioate
CID 15469185
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
S-(oxiran-2-ylmethyl) benzenecarbothioate
CID 21321039
diphenylmethanone;hydron;fluoride
CID 21465824
CID 88599219
CID 88599219
S-ethynyl benzenecarbothioate
CID 88520034
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
1,2-diphenylethane-1,2-dione;iron
CID 70488368
diphenylmethanone
CID 3102
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796

Frequently Asked Questions

What is the IUPAC name of S-(tetrazolidin-5-yl) benzenecarbothioate?
The IUPAC name of S-(tetrazolidin-5-yl) benzenecarbothioate (CID 134098672) is S-(tetrazolidin-5-yl) benzenecarbothioate.
What is the SMILES notation for S-(tetrazolidin-5-yl) benzenecarbothioate?
The canonical SMILES for S-(tetrazolidin-5-yl) benzenecarbothioate is O=C(SC1NNNN1)c1ccccc1.
What is the InChIKey of S-(tetrazolidin-5-yl) benzenecarbothioate?
The InChIKey is WQNKAXUZBFPFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4OS/c13-7(6-4-2-1-3-5-6)14-8-9-11-12-10-8/h1-5,8-12H.
What are the key properties of S-(tetrazolidin-5-yl) benzenecarbothioate?
S-(tetrazolidin-5-yl) benzenecarbothioate has a molecular weight of 210.26 g/mol, XLogP of -0.04, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(tetrazolidin-5-yl) benzenecarbothioate is sourced from PubChem (CID 134098672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).