7-deuterio-2,3,3a,7a-tetrahydro-1,3-benzothiazole

C7H9NS — CID 90303377

IUPAC7-deuterio-2,3,3a,7a-tetrahydro-1,3-benzothiazole
SMILES[2H]C1=CC=CC2NCSC12
InChIInChI=1S/C7H9NS/c1-2-4-7-6(3-1)8-5-9-7/h1-4,6-8H,5H2/i4D
InChIKeyRLUNWQFPJUFROL-QYKNYGDISA-N
MW140.23 g/mol
LogP1.14
Rot. Bonds

About 7-deuterio-2,3,3a,7a-tetrahydro-1,3-benzothiazole

7-deuterio-2,3,3a,7a-tetrahydro-1,3-benzothiazole (PubChem CID 90303377) has the molecular formula C7H9NS and a molecular weight of 140.23 g/mol. Its IUPAC name is 7-deuterio-2,3,3a,7a-tetrahydro-1,3-benzothiazole.

Molecular Properties

Compound Name7-deuterio-2,3,3a,7a-tetrahydro-1,3-benzothiazole
PubChem CID90303377
Molecular FormulaC7H9NS
Molecular Weight140.23 g/mol
Exact Mass140.05
IUPAC Name7-deuterio-2,3,3a,7a-tetrahydro-1,3-benzothiazole
SMILES[2H]C1=CC=CC2NCSC12
InChIInChI=1S/C7H9NS/c1-2-4-7-6(3-1)8-5-9-7/h1-4,6-8H,5H2/i4D
InChIKeyRLUNWQFPJUFROL-QYKNYGDISA-N
XLogP1.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-deuterio-2,3,3a,7a-tetrahydro-1,3-benzothiazole?
The IUPAC name of 7-deuterio-2,3,3a,7a-tetrahydro-1,3-benzothiazole (CID 90303377) is 7-deuterio-2,3,3a,7a-tetrahydro-1,3-benzothiazole.
What is the SMILES notation for 7-deuterio-2,3,3a,7a-tetrahydro-1,3-benzothiazole?
The canonical SMILES for 7-deuterio-2,3,3a,7a-tetrahydro-1,3-benzothiazole is [2H]C1=CC=CC2NCSC12.
What is the InChIKey of 7-deuterio-2,3,3a,7a-tetrahydro-1,3-benzothiazole?
The InChIKey is RLUNWQFPJUFROL-QYKNYGDISA-N. The full InChI is InChI=1S/C7H9NS/c1-2-4-7-6(3-1)8-5-9-7/h1-4,6-8H,5H2/i4D.
What are the key properties of 7-deuterio-2,3,3a,7a-tetrahydro-1,3-benzothiazole?
7-deuterio-2,3,3a,7a-tetrahydro-1,3-benzothiazole has a molecular weight of 140.23 g/mol, XLogP of 1.14, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-deuterio-2,3,3a,7a-tetrahydro-1,3-benzothiazole is sourced from PubChem (CID 90303377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).