2-(butylsulfonylmethyl)-1,4-oxathiane 4,4-dioxide

C9H18O5S2 — CID 154140118

IUPAC2-(butylsulfonylmethyl)-1,4-oxathiane 4,4-dioxide
SMILESCCCCS(=O)(=O)CC1CS(=O)(=O)CCO1
InChIInChI=1S/C9H18O5S2/c1-2-3-5-15(10,11)7-9-8-16(12,13)6-4-14-9/h9H,2-8H2,1H3
InChIKeySWIHHPUZZADPMD-UHFFFAOYSA-N
MW270.37 g/mol
LogP0.01
Rot. Bonds5

About 2-(butylsulfonylmethyl)-1,4-oxathiane 4,4-dioxide

2-(butylsulfonylmethyl)-1,4-oxathiane 4,4-dioxide (PubChem CID 154140118) has the molecular formula C9H18O5S2 and a molecular weight of 270.37 g/mol. Its IUPAC name is 2-(butylsulfonylmethyl)-1,4-oxathiane 4,4-dioxide.

Molecular Properties

Compound Name2-(butylsulfonylmethyl)-1,4-oxathiane 4,4-dioxide
PubChem CID154140118
Molecular FormulaC9H18O5S2
Molecular Weight270.37 g/mol
Exact Mass270.06
IUPAC Name2-(butylsulfonylmethyl)-1,4-oxathiane 4,4-dioxide
SMILESCCCCS(=O)(=O)CC1CS(=O)(=O)CCO1
InChIInChI=1S/C9H18O5S2/c1-2-3-5-15(10,11)7-9-8-16(12,13)6-4-14-9/h9H,2-8H2,1H3
InChIKeySWIHHPUZZADPMD-UHFFFAOYSA-N
XLogP0.01
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(butylsulfonylmethyl)-1,4-oxathiane 4,4-dioxide?
The IUPAC name of 2-(butylsulfonylmethyl)-1,4-oxathiane 4,4-dioxide (CID 154140118) is 2-(butylsulfonylmethyl)-1,4-oxathiane 4,4-dioxide.
What is the SMILES notation for 2-(butylsulfonylmethyl)-1,4-oxathiane 4,4-dioxide?
The canonical SMILES for 2-(butylsulfonylmethyl)-1,4-oxathiane 4,4-dioxide is CCCCS(=O)(=O)CC1CS(=O)(=O)CCO1.
What is the InChIKey of 2-(butylsulfonylmethyl)-1,4-oxathiane 4,4-dioxide?
The InChIKey is SWIHHPUZZADPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O5S2/c1-2-3-5-15(10,11)7-9-8-16(12,13)6-4-14-9/h9H,2-8H2,1H3.
What are the key properties of 2-(butylsulfonylmethyl)-1,4-oxathiane 4,4-dioxide?
2-(butylsulfonylmethyl)-1,4-oxathiane 4,4-dioxide has a molecular weight of 270.37 g/mol, XLogP of 0.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylsulfonylmethyl)-1,4-oxathiane 4,4-dioxide is sourced from PubChem (CID 154140118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).