benzene;2-(disulfanyl)-1,3-thiazole

C9H9NS3 — CID 87960385

IUPACbenzene;2-(disulfanyl)-1,3-thiazole
SMILESSSc1nccs1.c1ccccc1
InChIInChI=1S/C6H6.C3H3NS3/c1-2-4-6-5-3-1;5-7-3-4-1-2-6-3/h1-6H;1-2,5H
InChIKeyROKHNDPYYBCZPJ-UHFFFAOYSA-N
MW227.38 g/mol
LogP3.77
Rot. Bonds1

About benzene;2-(disulfanyl)-1,3-thiazole

benzene;2-(disulfanyl)-1,3-thiazole (PubChem CID 87960385) has the molecular formula C9H9NS3 and a molecular weight of 227.38 g/mol. Its IUPAC name is benzene;2-(disulfanyl)-1,3-thiazole.

Molecular Properties

Compound Namebenzene;2-(disulfanyl)-1,3-thiazole
PubChem CID87960385
Molecular FormulaC9H9NS3
Molecular Weight227.38 g/mol
Exact Mass226.99
IUPAC Namebenzene;2-(disulfanyl)-1,3-thiazole
SMILESSSc1nccs1.c1ccccc1
InChIInChI=1S/C6H6.C3H3NS3/c1-2-4-6-5-3-1;5-7-3-4-1-2-6-3/h1-6H;1-2,5H
InChIKeyROKHNDPYYBCZPJ-UHFFFAOYSA-N
XLogP3.77
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.38
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene;2-(disulfanyl)-1,3-thiazole?
The IUPAC name of benzene;2-(disulfanyl)-1,3-thiazole (CID 87960385) is benzene;2-(disulfanyl)-1,3-thiazole.
What is the SMILES notation for benzene;2-(disulfanyl)-1,3-thiazole?
The canonical SMILES for benzene;2-(disulfanyl)-1,3-thiazole is SSc1nccs1.c1ccccc1.
What is the InChIKey of benzene;2-(disulfanyl)-1,3-thiazole?
The InChIKey is ROKHNDPYYBCZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C3H3NS3/c1-2-4-6-5-3-1;5-7-3-4-1-2-6-3/h1-6H;1-2,5H.
What are the key properties of benzene;2-(disulfanyl)-1,3-thiazole?
benzene;2-(disulfanyl)-1,3-thiazole has a molecular weight of 227.38 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;2-(disulfanyl)-1,3-thiazole is sourced from PubChem (CID 87960385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).