1,4-bis(methylsulfonyl)-2,3-dinitrosobutane

C6H12N2O6S2 — CID 117060563

IUPAC1,4-bis(methylsulfonyl)-2,3-dinitrosobutane
SMILESCS(=O)(=O)CC(N=O)C(CS(C)(=O)=O)N=O
InChIInChI=1S/C6H12N2O6S2/c1-15(11,12)3-5(7-9)6(8-10)4-16(2,13)14/h5-6H,3-4H2,1-2H3
InChIKeyQXOMBMYMYLTXEL-UHFFFAOYSA-N
MW272.30 g/mol
LogP-0.65
Rot. Bonds7

About 1,4-bis(methylsulfonyl)-2,3-dinitrosobutane

1,4-bis(methylsulfonyl)-2,3-dinitrosobutane (PubChem CID 117060563) has the molecular formula C6H12N2O6S2 and a molecular weight of 272.30 g/mol. Its IUPAC name is 1,4-bis(methylsulfonyl)-2,3-dinitrosobutane.

Molecular Properties

Compound Name1,4-bis(methylsulfonyl)-2,3-dinitrosobutane
PubChem CID117060563
Molecular FormulaC6H12N2O6S2
Molecular Weight272.30 g/mol
Exact Mass272.01
IUPAC Name1,4-bis(methylsulfonyl)-2,3-dinitrosobutane
SMILESCS(=O)(=O)CC(N=O)C(CS(C)(=O)=O)N=O
InChIInChI=1S/C6H12N2O6S2/c1-15(11,12)3-5(7-9)6(8-10)4-16(2,13)14/h5-6H,3-4H2,1-2H3
InChIKeyQXOMBMYMYLTXEL-UHFFFAOYSA-N
XLogP-0.65
TPSA127.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 5-0.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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4-methyl-1-methylsulfonylhexan-2-ol
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3-methyl-2-(1-methylsulfonylpropan-2-ylamino)pentan-1-ol
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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(methylsulfonyl)-2,3-dinitrosobutane?
The IUPAC name of 1,4-bis(methylsulfonyl)-2,3-dinitrosobutane (CID 117060563) is 1,4-bis(methylsulfonyl)-2,3-dinitrosobutane.
What is the SMILES notation for 1,4-bis(methylsulfonyl)-2,3-dinitrosobutane?
The canonical SMILES for 1,4-bis(methylsulfonyl)-2,3-dinitrosobutane is CS(=O)(=O)CC(N=O)C(CS(C)(=O)=O)N=O.
What is the InChIKey of 1,4-bis(methylsulfonyl)-2,3-dinitrosobutane?
The InChIKey is QXOMBMYMYLTXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O6S2/c1-15(11,12)3-5(7-9)6(8-10)4-16(2,13)14/h5-6H,3-4H2,1-2H3.
What are the key properties of 1,4-bis(methylsulfonyl)-2,3-dinitrosobutane?
1,4-bis(methylsulfonyl)-2,3-dinitrosobutane has a molecular weight of 272.30 g/mol, XLogP of -0.65, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(methylsulfonyl)-2,3-dinitrosobutane is sourced from PubChem (CID 117060563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).