2-(disulfanyl)-3a,7a-dihydro-1,3-benzothiazole

C7H7NS3 — CID 89473180

IUPAC2-(disulfanyl)-3a,7a-dihydro-1,3-benzothiazole
SMILESSSC1=NC2C=CC=CC2S1
InChIInChI=1S/C7H7NS3/c9-11-7-8-5-3-1-2-4-6(5)10-7/h1-6,9H
InChIKeyRPOICHWCXNCTOK-UHFFFAOYSA-N
MW201.34 g/mol
LogP2.53
Rot. Bonds

About 2-(disulfanyl)-3a,7a-dihydro-1,3-benzothiazole

2-(disulfanyl)-3a,7a-dihydro-1,3-benzothiazole (PubChem CID 89473180) has the molecular formula C7H7NS3 and a molecular weight of 201.34 g/mol. Its IUPAC name is 2-(disulfanyl)-3a,7a-dihydro-1,3-benzothiazole.

Molecular Properties

Compound Name2-(disulfanyl)-3a,7a-dihydro-1,3-benzothiazole
PubChem CID89473180
Molecular FormulaC7H7NS3
Molecular Weight201.34 g/mol
Exact Mass200.97
IUPAC Name2-(disulfanyl)-3a,7a-dihydro-1,3-benzothiazole
SMILESSSC1=NC2C=CC=CC2S1
InChIInChI=1S/C7H7NS3/c9-11-7-8-5-3-1-2-4-6(5)10-7/h1-6,9H
InChIKeyRPOICHWCXNCTOK-UHFFFAOYSA-N
XLogP2.53
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.34
LogP ≤ 52.53
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 2-(disulfanyl)-3a,7a-dihydro-1,3-benzothiazole?
The IUPAC name of 2-(disulfanyl)-3a,7a-dihydro-1,3-benzothiazole (CID 89473180) is 2-(disulfanyl)-3a,7a-dihydro-1,3-benzothiazole.
What is the SMILES notation for 2-(disulfanyl)-3a,7a-dihydro-1,3-benzothiazole?
The canonical SMILES for 2-(disulfanyl)-3a,7a-dihydro-1,3-benzothiazole is SSC1=NC2C=CC=CC2S1.
What is the InChIKey of 2-(disulfanyl)-3a,7a-dihydro-1,3-benzothiazole?
The InChIKey is RPOICHWCXNCTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NS3/c9-11-7-8-5-3-1-2-4-6(5)10-7/h1-6,9H.
What are the key properties of 2-(disulfanyl)-3a,7a-dihydro-1,3-benzothiazole?
2-(disulfanyl)-3a,7a-dihydro-1,3-benzothiazole has a molecular weight of 201.34 g/mol, XLogP of 2.53, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(disulfanyl)-3a,7a-dihydro-1,3-benzothiazole is sourced from PubChem (CID 89473180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).