6-ethylsulfonylhept-3-en-2-one

C9H16O3S — CID 57104895

IUPAC6-ethylsulfonylhept-3-en-2-one
SMILESCCS(=O)(=O)C(C)CC=CC(C)=O
InChIInChI=1S/C9H16O3S/c1-4-13(11,12)9(3)7-5-6-8(2)10/h5-6,9H,4,7H2,1-3H3
InChIKeyHPTRWXMPRBQLKA-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.34
Rot. Bonds5

About 6-ethylsulfonylhept-3-en-2-one

6-ethylsulfonylhept-3-en-2-one (PubChem CID 57104895) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 6-ethylsulfonylhept-3-en-2-one.

Molecular Properties

Compound Name6-ethylsulfonylhept-3-en-2-one
PubChem CID57104895
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name6-ethylsulfonylhept-3-en-2-one
SMILESCCS(=O)(=O)C(C)CC=CC(C)=O
InChIInChI=1S/C9H16O3S/c1-4-13(11,12)9(3)7-5-6-8(2)10/h5-6,9H,4,7H2,1-3H3
InChIKeyHPTRWXMPRBQLKA-UHFFFAOYSA-N
XLogP1.34
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfonylhept-3-en-2-one?
The IUPAC name of 6-ethylsulfonylhept-3-en-2-one (CID 57104895) is 6-ethylsulfonylhept-3-en-2-one.
What is the SMILES notation for 6-ethylsulfonylhept-3-en-2-one?
The canonical SMILES for 6-ethylsulfonylhept-3-en-2-one is CCS(=O)(=O)C(C)CC=CC(C)=O.
What is the InChIKey of 6-ethylsulfonylhept-3-en-2-one?
The InChIKey is HPTRWXMPRBQLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-4-13(11,12)9(3)7-5-6-8(2)10/h5-6,9H,4,7H2,1-3H3.
What are the key properties of 6-ethylsulfonylhept-3-en-2-one?
6-ethylsulfonylhept-3-en-2-one has a molecular weight of 204.29 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfonylhept-3-en-2-one is sourced from PubChem (CID 57104895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).