3H-1,3-benzothiazole-2-thione;4-oxa-1-azabicyclo[3.1.0]hexane

C11H12N2OS2 — CID 18469638

IUPAC3H-1,3-benzothiazole-2-thione;4-oxa-1-azabicyclo[3.1.0]hexane
SMILESC1CN2CC2O1.S=c1[nH]c2ccccc2s1
InChIInChI=1S/C7H5NS2.C4H7NO/c9-7-8-5-3-1-2-4-6(5)10-7;1-2-6-4-3-5(1)4/h1-4H,(H,8,9);4H,1-3H2
InChIKeyCUDZWCYSHWMJIM-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.62
Rot. Bonds

About 3H-1,3-benzothiazole-2-thione;4-oxa-1-azabicyclo[3.1.0]hexane

3H-1,3-benzothiazole-2-thione;4-oxa-1-azabicyclo[3.1.0]hexane (PubChem CID 18469638) has the molecular formula C11H12N2OS2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 3H-1,3-benzothiazole-2-thione;4-oxa-1-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3H-1,3-benzothiazole-2-thione;4-oxa-1-azabicyclo[3.1.0]hexane
PubChem CID18469638
Molecular FormulaC11H12N2OS2
Molecular Weight252.36 g/mol
Exact Mass252.04
IUPAC Name3H-1,3-benzothiazole-2-thione;4-oxa-1-azabicyclo[3.1.0]hexane
SMILESC1CN2CC2O1.S=c1[nH]c2ccccc2s1
InChIInChI=1S/C7H5NS2.C4H7NO/c9-7-8-5-3-1-2-4-6(5)10-7;1-2-6-4-3-5(1)4/h1-4H,(H,8,9);4H,1-3H2
InChIKeyCUDZWCYSHWMJIM-UHFFFAOYSA-N
XLogP2.62
TPSA28.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3H-1,3-benzothiazole-2-thione;4-oxa-1-azabicyclo[3.1.0]hexane?
The IUPAC name of 3H-1,3-benzothiazole-2-thione;4-oxa-1-azabicyclo[3.1.0]hexane (CID 18469638) is 3H-1,3-benzothiazole-2-thione;4-oxa-1-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 3H-1,3-benzothiazole-2-thione;4-oxa-1-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3H-1,3-benzothiazole-2-thione;4-oxa-1-azabicyclo[3.1.0]hexane is C1CN2CC2O1.S=c1[nH]c2ccccc2s1.
What is the InChIKey of 3H-1,3-benzothiazole-2-thione;4-oxa-1-azabicyclo[3.1.0]hexane?
The InChIKey is CUDZWCYSHWMJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS2.C4H7NO/c9-7-8-5-3-1-2-4-6(5)10-7;1-2-6-4-3-5(1)4/h1-4H,(H,8,9);4H,1-3H2.
What are the key properties of 3H-1,3-benzothiazole-2-thione;4-oxa-1-azabicyclo[3.1.0]hexane?
3H-1,3-benzothiazole-2-thione;4-oxa-1-azabicyclo[3.1.0]hexane has a molecular weight of 252.36 g/mol, XLogP of 2.62, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-1,3-benzothiazole-2-thione;4-oxa-1-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 18469638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).