2-(1,3-benzothiazol-6-yl)-4,4-dimethylcyclohex-2-en-1-one

C15H15NOS — CID 18320234

IUPAC2-(1,3-benzothiazol-6-yl)-4,4-dimethylcyclohex-2-en-1-one
SMILESCC1(C)C=C(c2ccc3ncsc3c2)C(=O)CC1
InChIInChI=1S/C15H15NOS/c1-15(2)6-5-13(17)11(8-15)10-3-4-12-14(7-10)18-9-16-12/h3-4,7-9H,5-6H2,1-2H3
InChIKeyGKAKSGYCPAUSRH-UHFFFAOYSA-N
MW257.36 g/mol
LogP4.07
Rot. Bonds1

About 2-(1,3-benzothiazol-6-yl)-4,4-dimethylcyclohex-2-en-1-one

2-(1,3-benzothiazol-6-yl)-4,4-dimethylcyclohex-2-en-1-one (PubChem CID 18320234) has the molecular formula C15H15NOS and a molecular weight of 257.36 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-6-yl)-4,4-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-6-yl)-4,4-dimethylcyclohex-2-en-1-one
PubChem CID18320234
Molecular FormulaC15H15NOS
Molecular Weight257.36 g/mol
Exact Mass257.09
IUPAC Name2-(1,3-benzothiazol-6-yl)-4,4-dimethylcyclohex-2-en-1-one
SMILESCC1(C)C=C(c2ccc3ncsc3c2)C(=O)CC1
InChIInChI=1S/C15H15NOS/c1-15(2)6-5-13(17)11(8-15)10-3-4-12-14(7-10)18-9-16-12/h3-4,7-9H,5-6H2,1-2H3
InChIKeyGKAKSGYCPAUSRH-UHFFFAOYSA-N
XLogP4.07
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-6-yl)-4,4-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-(1,3-benzothiazol-6-yl)-4,4-dimethylcyclohex-2-en-1-one (CID 18320234) is 2-(1,3-benzothiazol-6-yl)-4,4-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(1,3-benzothiazol-6-yl)-4,4-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-(1,3-benzothiazol-6-yl)-4,4-dimethylcyclohex-2-en-1-one is CC1(C)C=C(c2ccc3ncsc3c2)C(=O)CC1.
What is the InChIKey of 2-(1,3-benzothiazol-6-yl)-4,4-dimethylcyclohex-2-en-1-one?
The InChIKey is GKAKSGYCPAUSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NOS/c1-15(2)6-5-13(17)11(8-15)10-3-4-12-14(7-10)18-9-16-12/h3-4,7-9H,5-6H2,1-2H3.
What are the key properties of 2-(1,3-benzothiazol-6-yl)-4,4-dimethylcyclohex-2-en-1-one?
2-(1,3-benzothiazol-6-yl)-4,4-dimethylcyclohex-2-en-1-one has a molecular weight of 257.36 g/mol, XLogP of 4.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-6-yl)-4,4-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 18320234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).