1-(1,1-dioxothian-2-yl)hexan-1-one

C11H20O3S — CID 114967006

IUPAC1-(1,1-dioxothian-2-yl)hexan-1-one
SMILESCCCCCC(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C11H20O3S/c1-2-3-4-7-10(12)11-8-5-6-9-15(11,13)14/h11H,2-9H2,1H3
InChIKeyJYEVHHDAZGAWFR-UHFFFAOYSA-N
MW232.34 g/mol
LogP2.10
Rot. Bonds5

About 1-(1,1-dioxothian-2-yl)hexan-1-one

1-(1,1-dioxothian-2-yl)hexan-1-one (PubChem CID 114967006) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is 1-(1,1-dioxothian-2-yl)hexan-1-one.

Molecular Properties

Compound Name1-(1,1-dioxothian-2-yl)hexan-1-one
PubChem CID114967006
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Name1-(1,1-dioxothian-2-yl)hexan-1-one
SMILESCCCCCC(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C11H20O3S/c1-2-3-4-7-10(12)11-8-5-6-9-15(11,13)14/h11H,2-9H2,1H3
InChIKeyJYEVHHDAZGAWFR-UHFFFAOYSA-N
XLogP2.10
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,1-dioxothian-2-yl)-3-ethylheptan-1-one
CID 114963771
1-cyclohexyldecan-1-one
CID 63409715
1-(7-bicyclo[4.1.0]heptanyl)hexan-1-one
CID 114966956
1-cycloheptylpentan-1-one
CID 65399298
1-cyclobutyldodecan-1-one
CID 115811550
2-[(1,1-dioxothiane-2-carbonyl)-methylamino]acetic acid
CID 104517408
1-(2,2-dimethylcyclohexyl)hexan-1-one
CID 107186772
N-(1-chloropropan-2-yl)-N-methyl-1,1-dioxothiane-2-carboxamide
CID 104555649
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)hexadecan-1-one
CID 171939342
[2-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
CID 101298144
3-[(1,1-dioxothiane-2-carbonyl)-propan-2-ylamino]propanoic acid
CID 113421832
(1,1-dioxothian-2-yl)-(4-propoxyphenyl)methanone
CID 114971121

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-2-yl)hexan-1-one?
The IUPAC name of 1-(1,1-dioxothian-2-yl)hexan-1-one (CID 114967006) is 1-(1,1-dioxothian-2-yl)hexan-1-one.
What is the SMILES notation for 1-(1,1-dioxothian-2-yl)hexan-1-one?
The canonical SMILES for 1-(1,1-dioxothian-2-yl)hexan-1-one is CCCCCC(=O)C1CCCCS1(=O)=O.
What is the InChIKey of 1-(1,1-dioxothian-2-yl)hexan-1-one?
The InChIKey is JYEVHHDAZGAWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c1-2-3-4-7-10(12)11-8-5-6-9-15(11,13)14/h11H,2-9H2,1H3.
What are the key properties of 1-(1,1-dioxothian-2-yl)hexan-1-one?
1-(1,1-dioxothian-2-yl)hexan-1-one has a molecular weight of 232.34 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-2-yl)hexan-1-one is sourced from PubChem (CID 114967006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).