(E)-7-methylsulfonylhept-2-en-4-one

C8H14O3S — CID 103453236

IUPAC(E)-7-methylsulfonylhept-2-en-4-one
SMILESC/C=C/C(=O)CCCS(C)(=O)=O
InChIInChI=1S/C8H14O3S/c1-3-5-8(9)6-4-7-12(2,10)11/h3,5H,4,6-7H2,1-2H3/b5-3+
InChIKeyYSNTVBFFCQTMFT-HWKANZROSA-N
MW190.26 g/mol
LogP0.96
Rot. Bonds5

About (E)-7-methylsulfonylhept-2-en-4-one

(E)-7-methylsulfonylhept-2-en-4-one (PubChem CID 103453236) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is (E)-7-methylsulfonylhept-2-en-4-one.

Molecular Properties

Compound Name(E)-7-methylsulfonylhept-2-en-4-one
PubChem CID103453236
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Name(E)-7-methylsulfonylhept-2-en-4-one
SMILESC/C=C/C(=O)CCCS(C)(=O)=O
InChIInChI=1S/C8H14O3S/c1-3-5-8(9)6-4-7-12(2,10)11/h3,5H,4,6-7H2,1-2H3/b5-3+
InChIKeyYSNTVBFFCQTMFT-HWKANZROSA-N
XLogP0.96
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 50.96
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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Related Compounds

N-(2-methylsulfonylethyl)-4-oxohept-5-enamide
CID 123779689
2-methyl-7-methylsulfonylhept-2-en-4-one
CID 103455452
(E)-5-oxooct-6-enal
CID 14790918
7-(dimethylamino)hept-2-en-4-one
CID 173414808
(E)-8,8,8-trifluorooct-2-en-4-one
CID 103453511
(E)-4-oxohept-5-enoic acid
CID 58441679
ethane;N-hydroxy-7-methylsulfonylheptanamide
CID 143645971
12-methyltridec-2-en-4-one
CID 123882041
2,2-dimethyl-6-methylsulfonylhexan-3-one
CID 61057918
azane;propyl 3-oxohex-4-ene-1-sulfonate
CID 174948042
nonadeca-2,12-dien-4-one
CID 151605854
6-methyl-1-methylsulfonylheptan-4-one
CID 63192162

Frequently Asked Questions

What is the IUPAC name of (E)-7-methylsulfonylhept-2-en-4-one?
The IUPAC name of (E)-7-methylsulfonylhept-2-en-4-one (CID 103453236) is (E)-7-methylsulfonylhept-2-en-4-one.
What is the SMILES notation for (E)-7-methylsulfonylhept-2-en-4-one?
The canonical SMILES for (E)-7-methylsulfonylhept-2-en-4-one is C/C=C/C(=O)CCCS(C)(=O)=O.
What is the InChIKey of (E)-7-methylsulfonylhept-2-en-4-one?
The InChIKey is YSNTVBFFCQTMFT-HWKANZROSA-N. The full InChI is InChI=1S/C8H14O3S/c1-3-5-8(9)6-4-7-12(2,10)11/h3,5H,4,6-7H2,1-2H3/b5-3+.
What are the key properties of (E)-7-methylsulfonylhept-2-en-4-one?
(E)-7-methylsulfonylhept-2-en-4-one has a molecular weight of 190.26 g/mol, XLogP of 0.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-methylsulfonylhept-2-en-4-one is sourced from PubChem (CID 103453236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).