1-(4-propan-2-ylsulfonylcyclohepta-1,3-dien-1-yl)propan-1-one

C13H20O3S — CID 131969235

IUPAC1-(4-propan-2-ylsulfonylcyclohepta-1,3-dien-1-yl)propan-1-one
SMILESCCC(=O)C1=CC=C(S(=O)(=O)C(C)C)CCC1
InChIInChI=1S/C13H20O3S/c1-4-13(14)11-6-5-7-12(9-8-11)17(15,16)10(2)3/h8-10H,4-7H2,1-3H3
InChIKeyNWLJSXOQFKLQRW-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.78
Rot. Bonds4

About 1-(4-propan-2-ylsulfonylcyclohepta-1,3-dien-1-yl)propan-1-one

1-(4-propan-2-ylsulfonylcyclohepta-1,3-dien-1-yl)propan-1-one (PubChem CID 131969235) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-(4-propan-2-ylsulfonylcyclohepta-1,3-dien-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-propan-2-ylsulfonylcyclohepta-1,3-dien-1-yl)propan-1-one
PubChem CID131969235
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name1-(4-propan-2-ylsulfonylcyclohepta-1,3-dien-1-yl)propan-1-one
SMILESCCC(=O)C1=CC=C(S(=O)(=O)C(C)C)CCC1
InChIInChI=1S/C13H20O3S/c1-4-13(14)11-6-5-7-12(9-8-11)17(15,16)10(2)3/h8-10H,4-7H2,1-3H3
InChIKeyNWLJSXOQFKLQRW-UHFFFAOYSA-N
XLogP2.78
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-ylsulfonylcyclohepta-1,3-dien-1-yl)propan-1-one?
The IUPAC name of 1-(4-propan-2-ylsulfonylcyclohepta-1,3-dien-1-yl)propan-1-one (CID 131969235) is 1-(4-propan-2-ylsulfonylcyclohepta-1,3-dien-1-yl)propan-1-one.
What is the SMILES notation for 1-(4-propan-2-ylsulfonylcyclohepta-1,3-dien-1-yl)propan-1-one?
The canonical SMILES for 1-(4-propan-2-ylsulfonylcyclohepta-1,3-dien-1-yl)propan-1-one is CCC(=O)C1=CC=C(S(=O)(=O)C(C)C)CCC1.
What is the InChIKey of 1-(4-propan-2-ylsulfonylcyclohepta-1,3-dien-1-yl)propan-1-one?
The InChIKey is NWLJSXOQFKLQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-4-13(14)11-6-5-7-12(9-8-11)17(15,16)10(2)3/h8-10H,4-7H2,1-3H3.
What are the key properties of 1-(4-propan-2-ylsulfonylcyclohepta-1,3-dien-1-yl)propan-1-one?
1-(4-propan-2-ylsulfonylcyclohepta-1,3-dien-1-yl)propan-1-one has a molecular weight of 256.37 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylsulfonylcyclohepta-1,3-dien-1-yl)propan-1-one is sourced from PubChem (CID 131969235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).