1-butylsulfonylbutane;thiolane 1,1-dioxide

C12H26O4S2 — CID 170346505

IUPAC1-butylsulfonylbutane;thiolane 1,1-dioxide
SMILESCCCCS(=O)(=O)CCCC.O=S1(=O)CCCC1
InChIInChI=1S/C8H18O2S.C4H8O2S/c1-3-5-7-11(9,10)8-6-4-2;5-7(6)3-1-2-4-7/h3-8H2,1-2H3;1-4H2
InChIKeyORJMXIFAMAOAPH-UHFFFAOYSA-N
MW298.47 g/mol
LogP2.20
Rot. Bonds6

About 1-butylsulfonylbutane;thiolane 1,1-dioxide

1-butylsulfonylbutane;thiolane 1,1-dioxide (PubChem CID 170346505) has the molecular formula C12H26O4S2 and a molecular weight of 298.47 g/mol. Its IUPAC name is 1-butylsulfonylbutane;thiolane 1,1-dioxide.

Molecular Properties

Compound Name1-butylsulfonylbutane;thiolane 1,1-dioxide
PubChem CID170346505
Molecular FormulaC12H26O4S2
Molecular Weight298.47 g/mol
Exact Mass298.13
IUPAC Name1-butylsulfonylbutane;thiolane 1,1-dioxide
SMILESCCCCS(=O)(=O)CCCC.O=S1(=O)CCCC1
InChIInChI=1S/C8H18O2S.C4H8O2S/c1-3-5-7-11(9,10)8-6-4-2;5-7(6)3-1-2-4-7/h3-8H2,1-2H3;1-4H2
InChIKeyORJMXIFAMAOAPH-UHFFFAOYSA-N
XLogP2.20
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butylsulfonylbutane;thiolane 1,1-dioxide?
The IUPAC name of 1-butylsulfonylbutane;thiolane 1,1-dioxide (CID 170346505) is 1-butylsulfonylbutane;thiolane 1,1-dioxide.
What is the SMILES notation for 1-butylsulfonylbutane;thiolane 1,1-dioxide?
The canonical SMILES for 1-butylsulfonylbutane;thiolane 1,1-dioxide is CCCCS(=O)(=O)CCCC.O=S1(=O)CCCC1.
What is the InChIKey of 1-butylsulfonylbutane;thiolane 1,1-dioxide?
The InChIKey is ORJMXIFAMAOAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2S.C4H8O2S/c1-3-5-7-11(9,10)8-6-4-2;5-7(6)3-1-2-4-7/h3-8H2,1-2H3;1-4H2.
What are the key properties of 1-butylsulfonylbutane;thiolane 1,1-dioxide?
1-butylsulfonylbutane;thiolane 1,1-dioxide has a molecular weight of 298.47 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfonylbutane;thiolane 1,1-dioxide is sourced from PubChem (CID 170346505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).