2,5-dimethyl-2,3,4,5-tetrahydro-1,3-benzothiazole

C9H13NS — CID 138569579

IUPAC2,5-dimethyl-2,3,4,5-tetrahydro-1,3-benzothiazole
SMILESCC1C=CC2=C(C1)NC(C)S2
InChIInChI=1S/C9H13NS/c1-6-3-4-9-8(5-6)10-7(2)11-9/h3-4,6-7,10H,5H2,1-2H3
InChIKeyZSYNEHNLPBPNSM-UHFFFAOYSA-N
MW167.28 g/mol
LogP2.48
Rot. Bonds

About 2,5-dimethyl-2,3,4,5-tetrahydro-1,3-benzothiazole

2,5-dimethyl-2,3,4,5-tetrahydro-1,3-benzothiazole (PubChem CID 138569579) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is 2,5-dimethyl-2,3,4,5-tetrahydro-1,3-benzothiazole.

Molecular Properties

Compound Name2,5-dimethyl-2,3,4,5-tetrahydro-1,3-benzothiazole
PubChem CID138569579
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name2,5-dimethyl-2,3,4,5-tetrahydro-1,3-benzothiazole
SMILESCC1C=CC2=C(C1)NC(C)S2
InChIInChI=1S/C9H13NS/c1-6-3-4-9-8(5-6)10-7(2)11-9/h3-4,6-7,10H,5H2,1-2H3
InChIKeyZSYNEHNLPBPNSM-UHFFFAOYSA-N
XLogP2.48
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 ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-2,3,4,5-tetrahydro-1,3-benzothiazole?
The IUPAC name of 2,5-dimethyl-2,3,4,5-tetrahydro-1,3-benzothiazole (CID 138569579) is 2,5-dimethyl-2,3,4,5-tetrahydro-1,3-benzothiazole.
What is the SMILES notation for 2,5-dimethyl-2,3,4,5-tetrahydro-1,3-benzothiazole?
The canonical SMILES for 2,5-dimethyl-2,3,4,5-tetrahydro-1,3-benzothiazole is CC1C=CC2=C(C1)NC(C)S2.
What is the InChIKey of 2,5-dimethyl-2,3,4,5-tetrahydro-1,3-benzothiazole?
The InChIKey is ZSYNEHNLPBPNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c1-6-3-4-9-8(5-6)10-7(2)11-9/h3-4,6-7,10H,5H2,1-2H3.
What are the key properties of 2,5-dimethyl-2,3,4,5-tetrahydro-1,3-benzothiazole?
2,5-dimethyl-2,3,4,5-tetrahydro-1,3-benzothiazole has a molecular weight of 167.28 g/mol, XLogP of 2.48, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-2,3,4,5-tetrahydro-1,3-benzothiazole is sourced from PubChem (CID 138569579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).