3a,4-dihydro-1,3-benzothiazole

C7H7NS — CID 18006087

IUPAC3a,4-dihydro-1,3-benzothiazole
SMILESC1=CCC2N=CSC2=C1
InChIInChI=1S/C7H7NS/c1-2-4-7-6(3-1)8-5-9-7/h1-2,4-6H,3H2
InChIKeyQLDIHQAYBCXBBU-UHFFFAOYSA-N
MW137.21 g/mol
LogP1.97
Rot. Bonds

About 3a,4-dihydro-1,3-benzothiazole

3a,4-dihydro-1,3-benzothiazole (PubChem CID 18006087) has the molecular formula C7H7NS and a molecular weight of 137.21 g/mol. Its IUPAC name is 3a,4-dihydro-1,3-benzothiazole.

Molecular Properties

Compound Name3a,4-dihydro-1,3-benzothiazole
PubChem CID18006087
Molecular FormulaC7H7NS
Molecular Weight137.21 g/mol
Exact Mass137.03
IUPAC Name3a,4-dihydro-1,3-benzothiazole
SMILESC1=CCC2N=CSC2=C1
InChIInChI=1S/C7H7NS/c1-2-4-7-6(3-1)8-5-9-7/h1-2,4-6H,3H2
InChIKeyQLDIHQAYBCXBBU-UHFFFAOYSA-N
XLogP1.97
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 ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3a,7a-Dihydro-1,3-benzothiazole
CID 21134416
3aH-cyclopenta[g][1,3]benzothiazole
CID 53653157
5-Methyl-3a,7a-dihydro-1,3-benzothiazole
CID 57790257
6-Methyl-3a,7a-dihydro-1,3-benzothiazole
CID 68074517
3aH-cyclopenta[d][1,3]thiazole
CID 68703559
3lambda3-Ioda-7-thia-9-azabicyclo[4.3.0]nona-3,5,8-triene
CID 88672895
6,7a-dimethyl-3aH-1,3-benzothiazole
CID 89075789
2-(Disulfanyl)-3a,7a-dihydro-1,3-benzothiazole
CID 89473180
5,6-Dimethyl-3a,7a-dihydro-1,3-benzothiazole
CID 89495209
4,5-Dimethyl-3a,7a-dihydro-1,3-benzothiazole
CID 89495238
6-Ethyl-3a,7a-dihydro-1,3-benzothiazole
CID 89834120
6-Methyl-3a,4-dihydro-1,3-benzothiazole
CID 123577998

Frequently Asked Questions

What is the IUPAC name of 3a,4-dihydro-1,3-benzothiazole?
The IUPAC name of 3a,4-dihydro-1,3-benzothiazole (CID 18006087) is 3a,4-dihydro-1,3-benzothiazole.
What is the SMILES notation for 3a,4-dihydro-1,3-benzothiazole?
The canonical SMILES for 3a,4-dihydro-1,3-benzothiazole is C1=CCC2N=CSC2=C1.
What is the InChIKey of 3a,4-dihydro-1,3-benzothiazole?
The InChIKey is QLDIHQAYBCXBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NS/c1-2-4-7-6(3-1)8-5-9-7/h1-2,4-6H,3H2.
What are the key properties of 3a,4-dihydro-1,3-benzothiazole?
3a,4-dihydro-1,3-benzothiazole has a molecular weight of 137.21 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4-dihydro-1,3-benzothiazole is sourced from PubChem (CID 18006087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).