2-(1,4-dithian-2-yl)-1-[4-(oxan-4-yl)piperidin-1-yl]ethanone

C16H27NO2S2 — CID 102553581

IUPAC2-(1,4-dithian-2-yl)-1-[4-(oxan-4-yl)piperidin-1-yl]ethanone
SMILESO=C(CC1CSCCS1)N1CCC(C2CCOCC2)CC1
InChIInChI=1S/C16H27NO2S2/c18-16(11-15-12-20-9-10-21-15)17-5-1-13(2-6-17)14-3-7-19-8-4-14/h13-15H,1-12H2
InChIKeyDNFIRTKQYTZDGN-UHFFFAOYSA-N
MW329.53 g/mol
LogP2.89
Rot. Bonds3

About 2-(1,4-dithian-2-yl)-1-[4-(oxan-4-yl)piperidin-1-yl]ethanone

2-(1,4-dithian-2-yl)-1-[4-(oxan-4-yl)piperidin-1-yl]ethanone (PubChem CID 102553581) has the molecular formula C16H27NO2S2 and a molecular weight of 329.53 g/mol. Its IUPAC name is 2-(1,4-dithian-2-yl)-1-[4-(oxan-4-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,4-dithian-2-yl)-1-[4-(oxan-4-yl)piperidin-1-yl]ethanone
PubChem CID102553581
Molecular FormulaC16H27NO2S2
Molecular Weight329.53 g/mol
Exact Mass329.15
IUPAC Name2-(1,4-dithian-2-yl)-1-[4-(oxan-4-yl)piperidin-1-yl]ethanone
SMILESO=C(CC1CSCCS1)N1CCC(C2CCOCC2)CC1
InChIInChI=1S/C16H27NO2S2/c18-16(11-15-12-20-9-10-21-15)17-5-1-13(2-6-17)14-3-7-19-8-4-14/h13-15H,1-12H2
InChIKeyDNFIRTKQYTZDGN-UHFFFAOYSA-N
XLogP2.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.53
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dithian-2-yl)-1-[4-(oxan-4-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(1,4-dithian-2-yl)-1-[4-(oxan-4-yl)piperidin-1-yl]ethanone (CID 102553581) is 2-(1,4-dithian-2-yl)-1-[4-(oxan-4-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,4-dithian-2-yl)-1-[4-(oxan-4-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(1,4-dithian-2-yl)-1-[4-(oxan-4-yl)piperidin-1-yl]ethanone is O=C(CC1CSCCS1)N1CCC(C2CCOCC2)CC1.
What is the InChIKey of 2-(1,4-dithian-2-yl)-1-[4-(oxan-4-yl)piperidin-1-yl]ethanone?
The InChIKey is DNFIRTKQYTZDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2S2/c18-16(11-15-12-20-9-10-21-15)17-5-1-13(2-6-17)14-3-7-19-8-4-14/h13-15H,1-12H2.
What are the key properties of 2-(1,4-dithian-2-yl)-1-[4-(oxan-4-yl)piperidin-1-yl]ethanone?
2-(1,4-dithian-2-yl)-1-[4-(oxan-4-yl)piperidin-1-yl]ethanone has a molecular weight of 329.53 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dithian-2-yl)-1-[4-(oxan-4-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 102553581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).