2,3,3a,4,5,6-hexahydro-1,3-benzothiazole

C7H11NS — CID 67562060

IUPAC2,3,3a,4,5,6-hexahydro-1,3-benzothiazole
SMILESC1=C2SCNC2CCC1
InChIInChI=1S/C7H11NS/c1-2-4-7-6(3-1)8-5-9-7/h4,6,8H,1-3,5H2
InChIKeyBMHZEQGOBNCVHX-UHFFFAOYSA-N
MW141.24 g/mol
LogP1.72
Rot. Bonds

About 2,3,3a,4,5,6-hexahydro-1,3-benzothiazole

2,3,3a,4,5,6-hexahydro-1,3-benzothiazole (PubChem CID 67562060) has the molecular formula C7H11NS and a molecular weight of 141.24 g/mol. Its IUPAC name is 2,3,3a,4,5,6-hexahydro-1,3-benzothiazole.

Molecular Properties

Compound Name2,3,3a,4,5,6-hexahydro-1,3-benzothiazole
PubChem CID67562060
Molecular FormulaC7H11NS
Molecular Weight141.24 g/mol
Exact Mass141.06
IUPAC Name2,3,3a,4,5,6-hexahydro-1,3-benzothiazole
SMILESC1=C2SCNC2CCC1
InChIInChI=1S/C7H11NS/c1-2-4-7-6(3-1)8-5-9-7/h4,6,8H,1-3,5H2
InChIKeyBMHZEQGOBNCVHX-UHFFFAOYSA-N
XLogP1.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.24
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 67855462
4-methyl-1,2,3,5,7,8,9,9a-octahydro-1,4-benzodiazepine
CID 19908224
(8aR,8bR)-1,2,3,6,7,8,8a,8b-octahydrobiphenylene
CID 91699542
2,3,4,4a,5,6,6a,7-octahydrophenanthridine
CID 91176715
1-chloro-6-methylcyclohexene
CID 565192
6-methyl-N-propan-2-ylcyclohexen-1-amine
CID 45091794
3,4,4a,5-tetrahydro-2H-phenanthridin-6-one
CID 152763997
3a,4,5,6-tetrahydrothieno[3,2-b]pyridin-3-one
CID 69048553
2,3,3a,4-tetrahydro-[1,3]thiazolo[4,5-b]quinoline;pyrrolidine
CID 160622467
1,2,4a,5,6,7-hexahydroquinoxaline
CID 151446784
3,3a,4,5-tetrahydro-2H-imidazo[4,5-g][1,3]benzothiazole
CID 67575099

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6-hexahydro-1,3-benzothiazole?
The IUPAC name of 2,3,3a,4,5,6-hexahydro-1,3-benzothiazole (CID 67562060) is 2,3,3a,4,5,6-hexahydro-1,3-benzothiazole.
What is the SMILES notation for 2,3,3a,4,5,6-hexahydro-1,3-benzothiazole?
The canonical SMILES for 2,3,3a,4,5,6-hexahydro-1,3-benzothiazole is C1=C2SCNC2CCC1.
What is the InChIKey of 2,3,3a,4,5,6-hexahydro-1,3-benzothiazole?
The InChIKey is BMHZEQGOBNCVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NS/c1-2-4-7-6(3-1)8-5-9-7/h4,6,8H,1-3,5H2.
What are the key properties of 2,3,3a,4,5,6-hexahydro-1,3-benzothiazole?
2,3,3a,4,5,6-hexahydro-1,3-benzothiazole has a molecular weight of 141.24 g/mol, XLogP of 1.72, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6-hexahydro-1,3-benzothiazole is sourced from PubChem (CID 67562060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).