3a,7a-dihydro-1,3-benzothiazole;2-methylpropane

C11H17NS — CID 157202860

IUPAC3a,7a-dihydro-1,3-benzothiazole;2-methylpropane
SMILESC1=CC2N=CSC2C=C1.CC(C)C
InChIInChI=1S/C7H7NS.C4H10/c1-2-4-7-6(3-1)8-5-9-7;1-4(2)3/h1-7H;4H,1-3H3
InChIKeyAQZSKATVPNKQIR-UHFFFAOYSA-N
MW195.33 g/mol
LogP3.29
Rot. Bonds

About 3a,7a-dihydro-1,3-benzothiazole;2-methylpropane

3a,7a-dihydro-1,3-benzothiazole;2-methylpropane (PubChem CID 157202860) has the molecular formula C11H17NS and a molecular weight of 195.33 g/mol. Its IUPAC name is 3a,7a-dihydro-1,3-benzothiazole;2-methylpropane.

Molecular Properties

Compound Name3a,7a-dihydro-1,3-benzothiazole;2-methylpropane
PubChem CID157202860
Molecular FormulaC11H17NS
Molecular Weight195.33 g/mol
Exact Mass195.11
IUPAC Name3a,7a-dihydro-1,3-benzothiazole;2-methylpropane
SMILESC1=CC2N=CSC2C=C1.CC(C)C
InChIInChI=1S/C7H7NS.C4H10/c1-2-4-7-6(3-1)8-5-9-7;1-4(2)3/h1-7H;4H,1-3H3
InChIKeyAQZSKATVPNKQIR-UHFFFAOYSA-N
XLogP3.29
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-Fluoro-4-methyl-3a,4-dihydro-1,3-benzothiazole
CID 170767517
3a,4-Dihydro-1,3-benzothiazole
CID 18006087
2-Methyl-3a,7a-dihydro-1,3-benzothiazole
CID 18681653
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
2-Propan-2-yl-3a,7a-dihydro-1,3-benzothiazole
CID 57865914
2-(2-Methylpropyl)-3a,7a-dihydro-1,3-benzothiazole
CID 58592540
5-Tert-butyl-3a,7a-dihydro-1,3-benzothiazole
CID 59199718
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

Frequently Asked Questions

What is the IUPAC name of 3a,7a-dihydro-1,3-benzothiazole;2-methylpropane?
The IUPAC name of 3a,7a-dihydro-1,3-benzothiazole;2-methylpropane (CID 157202860) is 3a,7a-dihydro-1,3-benzothiazole;2-methylpropane.
What is the SMILES notation for 3a,7a-dihydro-1,3-benzothiazole;2-methylpropane?
The canonical SMILES for 3a,7a-dihydro-1,3-benzothiazole;2-methylpropane is C1=CC2N=CSC2C=C1.CC(C)C.
What is the InChIKey of 3a,7a-dihydro-1,3-benzothiazole;2-methylpropane?
The InChIKey is AQZSKATVPNKQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NS.C4H10/c1-2-4-7-6(3-1)8-5-9-7;1-4(2)3/h1-7H;4H,1-3H3.
What are the key properties of 3a,7a-dihydro-1,3-benzothiazole;2-methylpropane?
3a,7a-dihydro-1,3-benzothiazole;2-methylpropane has a molecular weight of 195.33 g/mol, XLogP of 3.29, 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;2-methylpropane is sourced from PubChem (CID 157202860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).