1-methylsulfonylhept-6-yn-2-one

C8H12O3S — CID 115798471

IUPAC1-methylsulfonylhept-6-yn-2-one
SMILESC#CCCCC(=O)CS(C)(=O)=O
InChIInChI=1S/C8H12O3S/c1-3-4-5-6-8(9)7-12(2,10)11/h1H,4-7H2,2H3
InChIKeyAEAPWTDGTPBRNK-UHFFFAOYSA-N
MW188.25 g/mol
LogP0.40
Rot. Bonds5

About 1-methylsulfonylhept-6-yn-2-one

1-methylsulfonylhept-6-yn-2-one (PubChem CID 115798471) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is 1-methylsulfonylhept-6-yn-2-one.

Molecular Properties

Compound Name1-methylsulfonylhept-6-yn-2-one
PubChem CID115798471
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Name1-methylsulfonylhept-6-yn-2-one
SMILESC#CCCCC(=O)CS(C)(=O)=O
InChIInChI=1S/C8H12O3S/c1-3-4-5-6-8(9)7-12(2,10)11/h1H,4-7H2,2H3
InChIKeyAEAPWTDGTPBRNK-UHFFFAOYSA-N
XLogP0.40
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-hex-5-ynyl-2-methylsulfonylacetamide
CID 103758108
1-bromohept-6-yn-2-one
CID 46180062
5-methylsulfonylpent-1-yne
CID 59842148
1-aminonon-8-yn-4-one
CID 116553278
1-(methylamino)oct-7-yn-3-one
CID 116561124
1-aminodec-9-yn-5-one
CID 116571970
nonadec-18-yn-8-one
CID 142782006
1-(2-methoxyethoxy)oct-7-yn-3-one
CID 102927462
dec-1-en-9-yn-5-one
CID 14265374
1-bromooct-7-yn-2-one
CID 46180063
trideca-6,12-diyn-2-one
CID 14736662
imino-methyl-oxo-pent-4-ynyl-λ6-sulfane
CID 146049743

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonylhept-6-yn-2-one?
The IUPAC name of 1-methylsulfonylhept-6-yn-2-one (CID 115798471) is 1-methylsulfonylhept-6-yn-2-one.
What is the SMILES notation for 1-methylsulfonylhept-6-yn-2-one?
The canonical SMILES for 1-methylsulfonylhept-6-yn-2-one is C#CCCCC(=O)CS(C)(=O)=O.
What is the InChIKey of 1-methylsulfonylhept-6-yn-2-one?
The InChIKey is AEAPWTDGTPBRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S/c1-3-4-5-6-8(9)7-12(2,10)11/h1H,4-7H2,2H3.
What are the key properties of 1-methylsulfonylhept-6-yn-2-one?
1-methylsulfonylhept-6-yn-2-one has a molecular weight of 188.25 g/mol, XLogP of 0.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonylhept-6-yn-2-one is sourced from PubChem (CID 115798471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).