5-propan-2-yl-3a,7a-dihydro-1,3-benzothiazole

C10H13NS — CID 122629330

IUPAC5-propan-2-yl-3a,7a-dihydro-1,3-benzothiazole
SMILESCC(C)C1=CC2N=CSC2C=C1
InChIInChI=1S/C10H13NS/c1-7(2)8-3-4-10-9(5-8)11-6-12-10/h3-7,9-10H,1-2H3
InChIKeyXYHCBCFSAFIHFK-UHFFFAOYSA-N
MW179.29 g/mol
LogP2.65
Rot. Bonds1

About 5-propan-2-yl-3a,7a-dihydro-1,3-benzothiazole

5-propan-2-yl-3a,7a-dihydro-1,3-benzothiazole (PubChem CID 122629330) has the molecular formula C10H13NS and a molecular weight of 179.29 g/mol. Its IUPAC name is 5-propan-2-yl-3a,7a-dihydro-1,3-benzothiazole.

Molecular Properties

Compound Name5-propan-2-yl-3a,7a-dihydro-1,3-benzothiazole
PubChem CID122629330
Molecular FormulaC10H13NS
Molecular Weight179.29 g/mol
Exact Mass179.08
IUPAC Name5-propan-2-yl-3a,7a-dihydro-1,3-benzothiazole
SMILESCC(C)C1=CC2N=CSC2C=C1
InChIInChI=1S/C10H13NS/c1-7(2)8-3-4-10-9(5-8)11-6-12-10/h3-7,9-10H,1-2H3
InChIKeyXYHCBCFSAFIHFK-UHFFFAOYSA-N
XLogP2.65
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-3a,7a-dihydro-1,3-benzothiazole?
The IUPAC name of 5-propan-2-yl-3a,7a-dihydro-1,3-benzothiazole (CID 122629330) is 5-propan-2-yl-3a,7a-dihydro-1,3-benzothiazole.
What is the SMILES notation for 5-propan-2-yl-3a,7a-dihydro-1,3-benzothiazole?
The canonical SMILES for 5-propan-2-yl-3a,7a-dihydro-1,3-benzothiazole is CC(C)C1=CC2N=CSC2C=C1.
What is the InChIKey of 5-propan-2-yl-3a,7a-dihydro-1,3-benzothiazole?
The InChIKey is XYHCBCFSAFIHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NS/c1-7(2)8-3-4-10-9(5-8)11-6-12-10/h3-7,9-10H,1-2H3.
What are the key properties of 5-propan-2-yl-3a,7a-dihydro-1,3-benzothiazole?
5-propan-2-yl-3a,7a-dihydro-1,3-benzothiazole has a molecular weight of 179.29 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-3a,7a-dihydro-1,3-benzothiazole is sourced from PubChem (CID 122629330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).