2,6-dimethyl-2,3,3a,4-tetrahydro-1,3-benzothiazole

C9H13NS — CID 153004103

IUPAC2,6-dimethyl-2,3,3a,4-tetrahydro-1,3-benzothiazole
SMILESCC1=CCC2NC(C)SC2=C1
InChIInChI=1S/C9H13NS/c1-6-3-4-8-9(5-6)11-7(2)10-8/h3,5,7-8,10H,4H2,1-2H3
InChIKeyUYSSBSQBPPPWJO-UHFFFAOYSA-N
MW167.28 g/mol
LogP2.27
Rot. Bonds

About 2,6-dimethyl-2,3,3a,4-tetrahydro-1,3-benzothiazole

2,6-dimethyl-2,3,3a,4-tetrahydro-1,3-benzothiazole (PubChem CID 153004103) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is 2,6-dimethyl-2,3,3a,4-tetrahydro-1,3-benzothiazole.

Molecular Properties

Compound Name2,6-dimethyl-2,3,3a,4-tetrahydro-1,3-benzothiazole
PubChem CID153004103
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name2,6-dimethyl-2,3,3a,4-tetrahydro-1,3-benzothiazole
SMILESCC1=CCC2NC(C)SC2=C1
InChIInChI=1S/C9H13NS/c1-6-3-4-8-9(5-6)11-7(2)10-8/h3,5,7-8,10H,4H2,1-2H3
InChIKeyUYSSBSQBPPPWJO-UHFFFAOYSA-N
XLogP2.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

iodoethane;2-methyl-2,3,3a,4-tetrahydro-1,3-benzothiazole
CID 157143582
2,3,3a,4-tetrahydro-1,3-benzothiazole-2,6-diamine
CID 19837219
2,2,4,4,7-pentamethyl-4a,5-dihydro-3H-thiochromene
CID 140974651
N,N,4-trimethylcyclohexa-2,4-dien-1-amine
CID 89017646
1-chloro-6-fluoro-3-methylcyclohexa-1,3-diene
CID 153147089
3,6-dimethyl-1-(trifluoromethoxy)cyclohexa-1,3-diene
CID 123863179
6-methyl-3a,4-dihydroisoindole-1,3-dione
CID 143194785
5-iodo-2-methylcyclohexa-1,3-diene
CID 70252237
2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene
CID 163860680
2-tert-butyl-5-methyl-2,3-dihydrothiophene
CID 66656604
6-amino-3-methylcyclohexa-1,3-diene-1-carbonitrile
CID 137427519
N-(4-methyl-1,2-dihydropyridin-6-yl)formamide
CID 162755982

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-2,3,3a,4-tetrahydro-1,3-benzothiazole?
The IUPAC name of 2,6-dimethyl-2,3,3a,4-tetrahydro-1,3-benzothiazole (CID 153004103) is 2,6-dimethyl-2,3,3a,4-tetrahydro-1,3-benzothiazole.
What is the SMILES notation for 2,6-dimethyl-2,3,3a,4-tetrahydro-1,3-benzothiazole?
The canonical SMILES for 2,6-dimethyl-2,3,3a,4-tetrahydro-1,3-benzothiazole is CC1=CCC2NC(C)SC2=C1.
What is the InChIKey of 2,6-dimethyl-2,3,3a,4-tetrahydro-1,3-benzothiazole?
The InChIKey is UYSSBSQBPPPWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c1-6-3-4-8-9(5-6)11-7(2)10-8/h3,5,7-8,10H,4H2,1-2H3.
What are the key properties of 2,6-dimethyl-2,3,3a,4-tetrahydro-1,3-benzothiazole?
2,6-dimethyl-2,3,3a,4-tetrahydro-1,3-benzothiazole has a molecular weight of 167.28 g/mol, XLogP of 2.27, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-2,3,3a,4-tetrahydro-1,3-benzothiazole is sourced from PubChem (CID 153004103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).