2-propyl-3a,7a-dihydro-1,3-benzothiazole

C10H13NS — CID 143857172

IUPAC2-propyl-3a,7a-dihydro-1,3-benzothiazole
SMILESCCCC1=NC2C=CC=CC2S1
InChIInChI=1S/C10H13NS/c1-2-5-10-11-8-6-3-4-7-9(8)12-10/h3-4,6-9H,2,5H2,1H3
InChIKeyNCKGGZKUMCLIMI-UHFFFAOYSA-N
MW179.29 g/mol
LogP2.80
Rot. Bonds2

About 2-propyl-3a,7a-dihydro-1,3-benzothiazole

2-propyl-3a,7a-dihydro-1,3-benzothiazole (PubChem CID 143857172) has the molecular formula C10H13NS and a molecular weight of 179.29 g/mol. Its IUPAC name is 2-propyl-3a,7a-dihydro-1,3-benzothiazole.

Molecular Properties

Compound Name2-propyl-3a,7a-dihydro-1,3-benzothiazole
PubChem CID143857172
Molecular FormulaC10H13NS
Molecular Weight179.29 g/mol
Exact Mass179.08
IUPAC Name2-propyl-3a,7a-dihydro-1,3-benzothiazole
SMILESCCCC1=NC2C=CC=CC2S1
InChIInChI=1S/C10H13NS/c1-2-5-10-11-8-6-3-4-7-9(8)12-10/h3-4,6-9H,2,5H2,1H3
InChIKeyNCKGGZKUMCLIMI-UHFFFAOYSA-N
XLogP2.80
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

CID 146162012
CID 146162012
2-(1,3-Octadienyl)-4,5-dimethyl-3-thiazoline, cis
CID 91750856
2-(1,3-Octadienyl)-4,5-dimethyl-3-thiazoline, trans
CID 91750857
2-Methyl-3a,7a-dihydro-1,3-benzothiazole
CID 18681653
2-Methyl-3a,4-dihydro-1,3-benzothiazole
CID 22064067
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
2,5-Dimethyl-3a,7a-dihydro-1,3-benzothiazole
CID 60099158
4-Chloro-2-methyl-3a,7a-dihydro-1,3-benzothiazole
CID 60115648
2-Ethyl-3a,7a-dihydro-1,3-benzothiazole
CID 67561612
6-Methyl-3a,7a-dihydro-1,3-benzothiazole
CID 68074517

Frequently Asked Questions

What is the IUPAC name of 2-propyl-3a,7a-dihydro-1,3-benzothiazole?
The IUPAC name of 2-propyl-3a,7a-dihydro-1,3-benzothiazole (CID 143857172) is 2-propyl-3a,7a-dihydro-1,3-benzothiazole.
What is the SMILES notation for 2-propyl-3a,7a-dihydro-1,3-benzothiazole?
The canonical SMILES for 2-propyl-3a,7a-dihydro-1,3-benzothiazole is CCCC1=NC2C=CC=CC2S1.
What is the InChIKey of 2-propyl-3a,7a-dihydro-1,3-benzothiazole?
The InChIKey is NCKGGZKUMCLIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NS/c1-2-5-10-11-8-6-3-4-7-9(8)12-10/h3-4,6-9H,2,5H2,1H3.
What are the key properties of 2-propyl-3a,7a-dihydro-1,3-benzothiazole?
2-propyl-3a,7a-dihydro-1,3-benzothiazole has a molecular weight of 179.29 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-3a,7a-dihydro-1,3-benzothiazole is sourced from PubChem (CID 143857172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).