S-(disulfanyl) 4-cyanobenzenecarbothioate

C8H5NOS3 — CID 163593127

IUPACS-(disulfanyl) 4-cyanobenzenecarbothioate
SMILESN#Cc1ccc(C(=O)SSS)cc1
InChIInChI=1S/C8H5NOS3/c9-5-6-1-3-7(4-2-6)8(10)12-13-11/h1-4,11H
InChIKeyGREJYDNHLPXXSI-UHFFFAOYSA-N
MW227.34 g/mol
LogP2.92
Rot. Bonds2

About S-(disulfanyl) 4-cyanobenzenecarbothioate

S-(disulfanyl) 4-cyanobenzenecarbothioate (PubChem CID 163593127) has the molecular formula C8H5NOS3 and a molecular weight of 227.34 g/mol. Its IUPAC name is S-(disulfanyl) 4-cyanobenzenecarbothioate.

Molecular Properties

Compound NameS-(disulfanyl) 4-cyanobenzenecarbothioate
PubChem CID163593127
Molecular FormulaC8H5NOS3
Molecular Weight227.34 g/mol
Exact Mass226.95
IUPAC NameS-(disulfanyl) 4-cyanobenzenecarbothioate
SMILESN#Cc1ccc(C(=O)SSS)cc1
InChIInChI=1S/C8H5NOS3/c9-5-6-1-3-7(4-2-6)8(10)12-13-11/h1-4,11H
InChIKeyGREJYDNHLPXXSI-UHFFFAOYSA-N
XLogP2.92
TPSA40.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.34
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(disulfanyl) 4-cyanobenzenecarbothioate?
The IUPAC name of S-(disulfanyl) 4-cyanobenzenecarbothioate (CID 163593127) is S-(disulfanyl) 4-cyanobenzenecarbothioate.
What is the SMILES notation for S-(disulfanyl) 4-cyanobenzenecarbothioate?
The canonical SMILES for S-(disulfanyl) 4-cyanobenzenecarbothioate is N#Cc1ccc(C(=O)SSS)cc1.
What is the InChIKey of S-(disulfanyl) 4-cyanobenzenecarbothioate?
The InChIKey is GREJYDNHLPXXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NOS3/c9-5-6-1-3-7(4-2-6)8(10)12-13-11/h1-4,11H.
What are the key properties of S-(disulfanyl) 4-cyanobenzenecarbothioate?
S-(disulfanyl) 4-cyanobenzenecarbothioate has a molecular weight of 227.34 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(disulfanyl) 4-cyanobenzenecarbothioate is sourced from PubChem (CID 163593127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).