6-methylsulfonylhept-3-en-2-one

C8H14O3S — CID 57311743

IUPAC6-methylsulfonylhept-3-en-2-one
SMILESCC(=O)C=CCC(C)S(C)(=O)=O
InChIInChI=1S/C8H14O3S/c1-7(9)5-4-6-8(2)12(3,10)11/h4-5,8H,6H2,1-3H3
InChIKeyDQPGUGSGFDMMTO-UHFFFAOYSA-N
MW190.26 g/mol
LogP0.95
Rot. Bonds4

About 6-methylsulfonylhept-3-en-2-one

6-methylsulfonylhept-3-en-2-one (PubChem CID 57311743) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is 6-methylsulfonylhept-3-en-2-one.

Molecular Properties

Compound Name6-methylsulfonylhept-3-en-2-one
PubChem CID57311743
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Name6-methylsulfonylhept-3-en-2-one
SMILESCC(=O)C=CCC(C)S(C)(=O)=O
InChIInChI=1S/C8H14O3S/c1-7(9)5-4-6-8(2)12(3,10)11/h4-5,8H,6H2,1-3H3
InChIKeyDQPGUGSGFDMMTO-UHFFFAOYSA-N
XLogP0.95
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 50.95
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-methylsulfonylhept-3-en-2-one?
The IUPAC name of 6-methylsulfonylhept-3-en-2-one (CID 57311743) is 6-methylsulfonylhept-3-en-2-one.
What is the SMILES notation for 6-methylsulfonylhept-3-en-2-one?
The canonical SMILES for 6-methylsulfonylhept-3-en-2-one is CC(=O)C=CCC(C)S(C)(=O)=O.
What is the InChIKey of 6-methylsulfonylhept-3-en-2-one?
The InChIKey is DQPGUGSGFDMMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-7(9)5-4-6-8(2)12(3,10)11/h4-5,8H,6H2,1-3H3.
What are the key properties of 6-methylsulfonylhept-3-en-2-one?
6-methylsulfonylhept-3-en-2-one has a molecular weight of 190.26 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfonylhept-3-en-2-one is sourced from PubChem (CID 57311743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).