2-[(3,4-dichlorophenyl)disulfanyl]-1,3-thiazole

C9H5Cl2NS3 — CID 151605585

IUPAC2-[(3,4-dichlorophenyl)disulfanyl]-1,3-thiazole
SMILESClc1ccc(SSc2nccs2)cc1Cl
InChIInChI=1S/C9H5Cl2NS3/c10-7-2-1-6(5-8(7)11)14-15-9-12-3-4-13-9/h1-5H
InChIKeyQLJXNFAUNVBBPA-UHFFFAOYSA-N
MW294.25 g/mol
LogP5.25
Rot. Bonds3

About 2-[(3,4-dichlorophenyl)disulfanyl]-1,3-thiazole

2-[(3,4-dichlorophenyl)disulfanyl]-1,3-thiazole (PubChem CID 151605585) has the molecular formula C9H5Cl2NS3 and a molecular weight of 294.25 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)disulfanyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)disulfanyl]-1,3-thiazole
PubChem CID151605585
Molecular FormulaC9H5Cl2NS3
Molecular Weight294.25 g/mol
Exact Mass292.90
IUPAC Name2-[(3,4-dichlorophenyl)disulfanyl]-1,3-thiazole
SMILESClc1ccc(SSc2nccs2)cc1Cl
InChIInChI=1S/C9H5Cl2NS3/c10-7-2-1-6(5-8(7)11)14-15-9-12-3-4-13-9/h1-5H
InChIKeyQLJXNFAUNVBBPA-UHFFFAOYSA-N
XLogP5.25
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.25
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)disulfanyl]-1,3-thiazole?
The IUPAC name of 2-[(3,4-dichlorophenyl)disulfanyl]-1,3-thiazole (CID 151605585) is 2-[(3,4-dichlorophenyl)disulfanyl]-1,3-thiazole.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)disulfanyl]-1,3-thiazole?
The canonical SMILES for 2-[(3,4-dichlorophenyl)disulfanyl]-1,3-thiazole is Clc1ccc(SSc2nccs2)cc1Cl.
What is the InChIKey of 2-[(3,4-dichlorophenyl)disulfanyl]-1,3-thiazole?
The InChIKey is QLJXNFAUNVBBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2NS3/c10-7-2-1-6(5-8(7)11)14-15-9-12-3-4-13-9/h1-5H.
What are the key properties of 2-[(3,4-dichlorophenyl)disulfanyl]-1,3-thiazole?
2-[(3,4-dichlorophenyl)disulfanyl]-1,3-thiazole has a molecular weight of 294.25 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)disulfanyl]-1,3-thiazole is sourced from PubChem (CID 151605585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).