3-(azepan-1-ylsulfonyl)thiolane 1,1-dioxide

C10H19NO4S2 — CID 649549

IUPAC3-(azepan-1-ylsulfonyl)thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(S(=O)(=O)N2CCCCCC2)C1
InChIInChI=1S/C10H19NO4S2/c12-16(13)8-5-10(9-16)17(14,15)11-6-3-1-2-4-7-11/h10H,1-9H2
InChIKeyFQWRTAYXCRQAHY-UHFFFAOYSA-N
MW281.40 g/mol
LogP0.38
Rot. Bonds2

About 3-(azepan-1-ylsulfonyl)thiolane 1,1-dioxide

3-(azepan-1-ylsulfonyl)thiolane 1,1-dioxide (PubChem CID 649549) has the molecular formula C10H19NO4S2 and a molecular weight of 281.40 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)thiolane 1,1-dioxide
PubChem CID649549
Molecular FormulaC10H19NO4S2
Molecular Weight281.40 g/mol
Exact Mass281.08
IUPAC Name3-(azepan-1-ylsulfonyl)thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(S(=O)(=O)N2CCCCCC2)C1
InChIInChI=1S/C10H19NO4S2/c12-16(13)8-5-10(9-16)17(14,15)11-6-3-1-2-4-7-11/h10H,1-9H2
InChIKeyFQWRTAYXCRQAHY-UHFFFAOYSA-N
XLogP0.38
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)thiolane 1,1-dioxide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)thiolane 1,1-dioxide (CID 649549) is 3-(azepan-1-ylsulfonyl)thiolane 1,1-dioxide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)thiolane 1,1-dioxide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)thiolane 1,1-dioxide is O=S1(=O)CCC(S(=O)(=O)N2CCCCCC2)C1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)thiolane 1,1-dioxide?
The InChIKey is FQWRTAYXCRQAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S2/c12-16(13)8-5-10(9-16)17(14,15)11-6-3-1-2-4-7-11/h10H,1-9H2.
What are the key properties of 3-(azepan-1-ylsulfonyl)thiolane 1,1-dioxide?
3-(azepan-1-ylsulfonyl)thiolane 1,1-dioxide has a molecular weight of 281.40 g/mol, XLogP of 0.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)thiolane 1,1-dioxide is sourced from PubChem (CID 649549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).