1,1-bis(butylsulfonyl)pentane-2,3-dione

C13H24O6S2 — CID 87124231

IUPAC1,1-bis(butylsulfonyl)pentane-2,3-dione
SMILESCCCCS(=O)(=O)C(C(=O)C(=O)CC)S(=O)(=O)CCCC
InChIInChI=1S/C13H24O6S2/c1-4-7-9-20(16,17)13(12(15)11(14)6-3)21(18,19)10-8-5-2/h13H,4-10H2,1-3H3
InChIKeyRNVCTWVIPOEPMO-UHFFFAOYSA-N
MW340.46 g/mol
LogP1.29
Rot. Bonds11

About 1,1-bis(butylsulfonyl)pentane-2,3-dione

1,1-bis(butylsulfonyl)pentane-2,3-dione (PubChem CID 87124231) has the molecular formula C13H24O6S2 and a molecular weight of 340.46 g/mol. Its IUPAC name is 1,1-bis(butylsulfonyl)pentane-2,3-dione.

Molecular Properties

Compound Name1,1-bis(butylsulfonyl)pentane-2,3-dione
PubChem CID87124231
Molecular FormulaC13H24O6S2
Molecular Weight340.46 g/mol
Exact Mass340.10
IUPAC Name1,1-bis(butylsulfonyl)pentane-2,3-dione
SMILESCCCCS(=O)(=O)C(C(=O)C(=O)CC)S(=O)(=O)CCCC
InChIInChI=1S/C13H24O6S2/c1-4-7-9-20(16,17)13(12(15)11(14)6-3)21(18,19)10-8-5-2/h13H,4-10H2,1-3H3
InChIKeyRNVCTWVIPOEPMO-UHFFFAOYSA-N
XLogP1.29
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-butylsulfonylethanol
CID 57246479
2-octylsulfonylpropanoate
CID 57360053
1-[(1R)-1-chloroethyl]sulfonylbutane
CID 94036808
2,3-bis(octylsulfonyl)butanedioic acid
CID 140975945
2-octadecylsulfonylpropanoic acid
CID 22623737
1-ethylsulfonylsulfonylbutane
CID 141390802
2-butylsulfonylbutane-1,4-diol
CID 91622503
lithium butane-1-sulfonate
CID 23684871
bis(1-pentylsulfonylethyl) carbonate
CID 87577524
2-butylsulfonylbutan-1-amine
CID 64698650
(2S)-2-butylsulfonyl-2-chloro-1-morpholin-4-ylethanone
CID 92652719
aluminum tris(butane-1-sulfonate)
CID 158588198

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(butylsulfonyl)pentane-2,3-dione?
The IUPAC name of 1,1-bis(butylsulfonyl)pentane-2,3-dione (CID 87124231) is 1,1-bis(butylsulfonyl)pentane-2,3-dione.
What is the SMILES notation for 1,1-bis(butylsulfonyl)pentane-2,3-dione?
The canonical SMILES for 1,1-bis(butylsulfonyl)pentane-2,3-dione is CCCCS(=O)(=O)C(C(=O)C(=O)CC)S(=O)(=O)CCCC.
What is the InChIKey of 1,1-bis(butylsulfonyl)pentane-2,3-dione?
The InChIKey is RNVCTWVIPOEPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O6S2/c1-4-7-9-20(16,17)13(12(15)11(14)6-3)21(18,19)10-8-5-2/h13H,4-10H2,1-3H3.
What are the key properties of 1,1-bis(butylsulfonyl)pentane-2,3-dione?
1,1-bis(butylsulfonyl)pentane-2,3-dione has a molecular weight of 340.46 g/mol, XLogP of 1.29, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(butylsulfonyl)pentane-2,3-dione is sourced from PubChem (CID 87124231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).