2-pentan-3-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one

C12H17NOS — CID 62312554

IUPAC2-pentan-3-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESCCC(CC)c1nc2c(s1)C(=O)CCC2
InChIInChI=1S/C12H17NOS/c1-3-8(4-2)12-13-9-6-5-7-10(14)11(9)15-12/h8H,3-7H2,1-2H3
InChIKeyNJIKBDCGJAUVSN-UHFFFAOYSA-N
MW223.34 g/mol
LogP3.57
Rot. Bonds3

About 2-pentan-3-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one

2-pentan-3-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one (PubChem CID 62312554) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 2-pentan-3-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-pentan-3-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one
PubChem CID62312554
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name2-pentan-3-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESCCC(CC)c1nc2c(s1)C(=O)CCC2
InChIInChI=1S/C12H17NOS/c1-3-8(4-2)12-13-9-6-5-7-10(14)11(9)15-12/h8H,3-7H2,1-2H3
InChIKeyNJIKBDCGJAUVSN-UHFFFAOYSA-N
XLogP3.57
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-pentan-3-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The IUPAC name of 2-pentan-3-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one (CID 62312554) is 2-pentan-3-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-pentan-3-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The canonical SMILES for 2-pentan-3-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one is CCC(CC)c1nc2c(s1)C(=O)CCC2.
What is the InChIKey of 2-pentan-3-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The InChIKey is NJIKBDCGJAUVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-3-8(4-2)12-13-9-6-5-7-10(14)11(9)15-12/h8H,3-7H2,1-2H3.
What are the key properties of 2-pentan-3-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one?
2-pentan-3-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one has a molecular weight of 223.34 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentan-3-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one is sourced from PubChem (CID 62312554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).