6-butan-2-yl-2-methyl-3a,7a-dihydro-1,3-benzothiazole

C12H17NS — CID 163953630

IUPAC6-butan-2-yl-2-methyl-3a,7a-dihydro-1,3-benzothiazole
SMILESCCC(C)C1=CC2SC(C)=NC2C=C1
InChIInChI=1S/C12H17NS/c1-4-8(2)10-5-6-11-12(7-10)14-9(3)13-11/h5-8,11-12H,4H2,1-3H3
InChIKeySBMJPXVBETUCTO-UHFFFAOYSA-N
MW207.34 g/mol
LogP3.43
Rot. Bonds2

About 6-butan-2-yl-2-methyl-3a,7a-dihydro-1,3-benzothiazole

6-butan-2-yl-2-methyl-3a,7a-dihydro-1,3-benzothiazole (PubChem CID 163953630) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is 6-butan-2-yl-2-methyl-3a,7a-dihydro-1,3-benzothiazole.

Molecular Properties

Compound Name6-butan-2-yl-2-methyl-3a,7a-dihydro-1,3-benzothiazole
PubChem CID163953630
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name6-butan-2-yl-2-methyl-3a,7a-dihydro-1,3-benzothiazole
SMILESCCC(C)C1=CC2SC(C)=NC2C=C1
InChIInChI=1S/C12H17NS/c1-4-8(2)10-5-6-11-12(7-10)14-9(3)13-11/h5-8,11-12H,4H2,1-3H3
InChIKeySBMJPXVBETUCTO-UHFFFAOYSA-N
XLogP3.43
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-butan-2-yl-2-methyl-3a,7a-dihydro-1,3-benzothiazole with MolForge

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Related Compounds

(R)-2-((1R,2S)-2-Methyl-cyclopropyl)-4-((1Z,5E)-8-methyl-nona-1,5,7-trienyl)-4,5-dihydro-thiazole
CID 44323027
(R)-4-((1Z,5E)-Hepta-1,5-dienyl)-2-((1R,2S)-2-methyl-cyclopropyl)-4,5-dihydro-thiazole
CID 44323028
2-Methyl-3a,7a-dihydro-1,3-benzothiazole
CID 18681653
2-Propan-2-yl-3a,7a-dihydro-1,3-benzothiazole
CID 57865914
2-(2-Methylpropyl)-3a,7a-dihydro-1,3-benzothiazole
CID 58592540
6-Propan-2-yl-3a,7a-dihydro-1,3-benzothiazole
CID 59529715
2,5-Dimethyl-3a,7a-dihydro-1,3-benzothiazole
CID 60099158
2-Ethyl-3a,7a-dihydro-1,3-benzothiazole
CID 67561612
2,7-Dimethyl-3a,7a-dihydro-1,3-benzothiazole
CID 89495237
4,5-Dimethyl-3a,7a-dihydro-1,3-benzothiazole
CID 89495238
6-Tert-butyl-2-methyl-3a,7a-dihydro-1,3-benzothiazole
CID 89831944
2,6-Dimethyl-3a,7a-dihydro-1,3-benzothiazole
CID 89834119

Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yl-2-methyl-3a,7a-dihydro-1,3-benzothiazole?
The IUPAC name of 6-butan-2-yl-2-methyl-3a,7a-dihydro-1,3-benzothiazole (CID 163953630) is 6-butan-2-yl-2-methyl-3a,7a-dihydro-1,3-benzothiazole.
What is the SMILES notation for 6-butan-2-yl-2-methyl-3a,7a-dihydro-1,3-benzothiazole?
The canonical SMILES for 6-butan-2-yl-2-methyl-3a,7a-dihydro-1,3-benzothiazole is CCC(C)C1=CC2SC(C)=NC2C=C1.
What is the InChIKey of 6-butan-2-yl-2-methyl-3a,7a-dihydro-1,3-benzothiazole?
The InChIKey is SBMJPXVBETUCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS/c1-4-8(2)10-5-6-11-12(7-10)14-9(3)13-11/h5-8,11-12H,4H2,1-3H3.
What are the key properties of 6-butan-2-yl-2-methyl-3a,7a-dihydro-1,3-benzothiazole?
6-butan-2-yl-2-methyl-3a,7a-dihydro-1,3-benzothiazole has a molecular weight of 207.34 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yl-2-methyl-3a,7a-dihydro-1,3-benzothiazole is sourced from PubChem (CID 163953630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).