4-butan-2-ylthiane 1,1-dioxide

C9H18O2S — CID 123360092

IUPAC4-butan-2-ylthiane 1,1-dioxide
SMILESCCC(C)C1CCS(=O)(=O)CC1
InChIInChI=1S/C9H18O2S/c1-3-8(2)9-4-6-12(10,11)7-5-9/h8-9H,3-7H2,1-2H3
InChIKeyJRDUSZXIRAPBCZ-UHFFFAOYSA-N
MW190.31 g/mol
LogP1.86
Rot. Bonds2

About 4-butan-2-ylthiane 1,1-dioxide

4-butan-2-ylthiane 1,1-dioxide (PubChem CID 123360092) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is 4-butan-2-ylthiane 1,1-dioxide.

Molecular Properties

Compound Name4-butan-2-ylthiane 1,1-dioxide
PubChem CID123360092
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Name4-butan-2-ylthiane 1,1-dioxide
SMILESCCC(C)C1CCS(=O)(=O)CC1
InChIInChI=1S/C9H18O2S/c1-3-8(2)9-4-6-12(10,11)7-5-9/h8-9H,3-7H2,1-2H3
InChIKeyJRDUSZXIRAPBCZ-UHFFFAOYSA-N
XLogP1.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylthiane 1,1-dioxide?
The IUPAC name of 4-butan-2-ylthiane 1,1-dioxide (CID 123360092) is 4-butan-2-ylthiane 1,1-dioxide.
What is the SMILES notation for 4-butan-2-ylthiane 1,1-dioxide?
The canonical SMILES for 4-butan-2-ylthiane 1,1-dioxide is CCC(C)C1CCS(=O)(=O)CC1.
What is the InChIKey of 4-butan-2-ylthiane 1,1-dioxide?
The InChIKey is JRDUSZXIRAPBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-3-8(2)9-4-6-12(10,11)7-5-9/h8-9H,3-7H2,1-2H3.
What are the key properties of 4-butan-2-ylthiane 1,1-dioxide?
4-butan-2-ylthiane 1,1-dioxide has a molecular weight of 190.31 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylthiane 1,1-dioxide is sourced from PubChem (CID 123360092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).