3a,7a-dihydro-1,3-benzothiazole

C7H7NS — CID 21134416

IUPAC3a,7a-dihydro-1,3-benzothiazole
SMILESC1=CC2N=CSC2C=C1
InChIInChI=1S/C7H7NS/c1-2-4-7-6(3-1)8-5-9-7/h1-7H
InChIKeyPBNAZKMIZXGCSC-UHFFFAOYSA-N
MW137.21 g/mol
LogP1.62
Rot. Bonds

About 3a,7a-dihydro-1,3-benzothiazole

3a,7a-dihydro-1,3-benzothiazole (PubChem CID 21134416) has the molecular formula C7H7NS and a molecular weight of 137.21 g/mol. Its IUPAC name is 3a,7a-dihydro-1,3-benzothiazole.

Molecular Properties

Compound Name3a,7a-dihydro-1,3-benzothiazole
PubChem CID21134416
Molecular FormulaC7H7NS
Molecular Weight137.21 g/mol
Exact Mass137.03
IUPAC Name3a,7a-dihydro-1,3-benzothiazole
SMILESC1=CC2N=CSC2C=C1
InChIInChI=1S/C7H7NS/c1-2-4-7-6(3-1)8-5-9-7/h1-7H
InChIKeyPBNAZKMIZXGCSC-UHFFFAOYSA-N
XLogP1.62
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.21
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3a,7a-dihydro-1,3-benzothiazole?
The IUPAC name of 3a,7a-dihydro-1,3-benzothiazole (CID 21134416) is 3a,7a-dihydro-1,3-benzothiazole.
What is the SMILES notation for 3a,7a-dihydro-1,3-benzothiazole?
The canonical SMILES for 3a,7a-dihydro-1,3-benzothiazole is C1=CC2N=CSC2C=C1.
What is the InChIKey of 3a,7a-dihydro-1,3-benzothiazole?
The InChIKey is PBNAZKMIZXGCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NS/c1-2-4-7-6(3-1)8-5-9-7/h1-7H.
What are the key properties of 3a,7a-dihydro-1,3-benzothiazole?
3a,7a-dihydro-1,3-benzothiazole has a molecular weight of 137.21 g/mol, XLogP of 1.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,7a-dihydro-1,3-benzothiazole is sourced from PubChem (CID 21134416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).