2-(2-methylpropyl)-3a,7a-dihydro-1,3-benzothiazole

C11H15NS — CID 58592540

IUPAC2-(2-methylpropyl)-3a,7a-dihydro-1,3-benzothiazole
SMILESCC(C)CC1=NC2C=CC=CC2S1
InChIInChI=1S/C11H15NS/c1-8(2)7-11-12-9-5-3-4-6-10(9)13-11/h3-6,8-10H,7H2,1-2H3
InChIKeyBNVPPEKPRBYSLB-UHFFFAOYSA-N
MW193.31 g/mol
LogP3.04
Rot. Bonds2

About 2-(2-methylpropyl)-3a,7a-dihydro-1,3-benzothiazole

2-(2-methylpropyl)-3a,7a-dihydro-1,3-benzothiazole (PubChem CID 58592540) has the molecular formula C11H15NS and a molecular weight of 193.31 g/mol. Its IUPAC name is 2-(2-methylpropyl)-3a,7a-dihydro-1,3-benzothiazole.

Molecular Properties

Compound Name2-(2-methylpropyl)-3a,7a-dihydro-1,3-benzothiazole
PubChem CID58592540
Molecular FormulaC11H15NS
Molecular Weight193.31 g/mol
Exact Mass193.09
IUPAC Name2-(2-methylpropyl)-3a,7a-dihydro-1,3-benzothiazole
SMILESCC(C)CC1=NC2C=CC=CC2S1
InChIInChI=1S/C11H15NS/c1-8(2)7-11-12-9-5-3-4-6-10(9)13-11/h3-6,8-10H,7H2,1-2H3
InChIKeyBNVPPEKPRBYSLB-UHFFFAOYSA-N
XLogP3.04
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.31
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-3a,7a-dihydro-1,3-benzothiazole?
The IUPAC name of 2-(2-methylpropyl)-3a,7a-dihydro-1,3-benzothiazole (CID 58592540) is 2-(2-methylpropyl)-3a,7a-dihydro-1,3-benzothiazole.
What is the SMILES notation for 2-(2-methylpropyl)-3a,7a-dihydro-1,3-benzothiazole?
The canonical SMILES for 2-(2-methylpropyl)-3a,7a-dihydro-1,3-benzothiazole is CC(C)CC1=NC2C=CC=CC2S1.
What is the InChIKey of 2-(2-methylpropyl)-3a,7a-dihydro-1,3-benzothiazole?
The InChIKey is BNVPPEKPRBYSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NS/c1-8(2)7-11-12-9-5-3-4-6-10(9)13-11/h3-6,8-10H,7H2,1-2H3.
What are the key properties of 2-(2-methylpropyl)-3a,7a-dihydro-1,3-benzothiazole?
2-(2-methylpropyl)-3a,7a-dihydro-1,3-benzothiazole has a molecular weight of 193.31 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-3a,7a-dihydro-1,3-benzothiazole is sourced from PubChem (CID 58592540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).