1-butan-2-yl-2-(2-methoxyethylsulfonyl)cyclohexane

C13H26O3S — CID 175488783

IUPAC1-butan-2-yl-2-(2-methoxyethylsulfonyl)cyclohexane
SMILESCCC(C)C1CCCCC1S(=O)(=O)CCOC
InChIInChI=1S/C13H26O3S/c1-4-11(2)12-7-5-6-8-13(12)17(14,15)10-9-16-3/h11-13H,4-10H2,1-3H3
InChIKeyGVFZHPSVCKUZLT-UHFFFAOYSA-N
MW262.41 g/mol
LogP2.65
Rot. Bonds6

About 1-butan-2-yl-2-(2-methoxyethylsulfonyl)cyclohexane

1-butan-2-yl-2-(2-methoxyethylsulfonyl)cyclohexane (PubChem CID 175488783) has the molecular formula C13H26O3S and a molecular weight of 262.41 g/mol. Its IUPAC name is 1-butan-2-yl-2-(2-methoxyethylsulfonyl)cyclohexane.

Molecular Properties

Compound Name1-butan-2-yl-2-(2-methoxyethylsulfonyl)cyclohexane
PubChem CID175488783
Molecular FormulaC13H26O3S
Molecular Weight262.41 g/mol
Exact Mass262.16
IUPAC Name1-butan-2-yl-2-(2-methoxyethylsulfonyl)cyclohexane
SMILESCCC(C)C1CCCCC1S(=O)(=O)CCOC
InChIInChI=1S/C13H26O3S/c1-4-11(2)12-7-5-6-8-13(12)17(14,15)10-9-16-3/h11-13H,4-10H2,1-3H3
InChIKeyGVFZHPSVCKUZLT-UHFFFAOYSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.41
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-(2-methoxyethylsulfonyl)cyclohexane?
The IUPAC name of 1-butan-2-yl-2-(2-methoxyethylsulfonyl)cyclohexane (CID 175488783) is 1-butan-2-yl-2-(2-methoxyethylsulfonyl)cyclohexane.
What is the SMILES notation for 1-butan-2-yl-2-(2-methoxyethylsulfonyl)cyclohexane?
The canonical SMILES for 1-butan-2-yl-2-(2-methoxyethylsulfonyl)cyclohexane is CCC(C)C1CCCCC1S(=O)(=O)CCOC.
What is the InChIKey of 1-butan-2-yl-2-(2-methoxyethylsulfonyl)cyclohexane?
The InChIKey is GVFZHPSVCKUZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3S/c1-4-11(2)12-7-5-6-8-13(12)17(14,15)10-9-16-3/h11-13H,4-10H2,1-3H3.
What are the key properties of 1-butan-2-yl-2-(2-methoxyethylsulfonyl)cyclohexane?
1-butan-2-yl-2-(2-methoxyethylsulfonyl)cyclohexane has a molecular weight of 262.41 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-(2-methoxyethylsulfonyl)cyclohexane is sourced from PubChem (CID 175488783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).