1-(1,1-dioxothian-4-yl)-2-piperidin-1-ylethanol

C12H23NO3S — CID 117238604

IUPAC1-(1,1-dioxothian-4-yl)-2-piperidin-1-ylethanol
SMILESO=S1(=O)CCC(C(O)CN2CCCCC2)CC1
InChIInChI=1S/C12H23NO3S/c14-12(10-13-6-2-1-3-7-13)11-4-8-17(15,16)9-5-11/h11-12,14H,1-10H2
InChIKeyDEMRPEPLWLXLCV-UHFFFAOYSA-N
MW261.39 g/mol
LogP0.66
Rot. Bonds3

About 1-(1,1-dioxothian-4-yl)-2-piperidin-1-ylethanol

1-(1,1-dioxothian-4-yl)-2-piperidin-1-ylethanol (PubChem CID 117238604) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 1-(1,1-dioxothian-4-yl)-2-piperidin-1-ylethanol.

Molecular Properties

Compound Name1-(1,1-dioxothian-4-yl)-2-piperidin-1-ylethanol
PubChem CID117238604
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name1-(1,1-dioxothian-4-yl)-2-piperidin-1-ylethanol
SMILESO=S1(=O)CCC(C(O)CN2CCCCC2)CC1
InChIInChI=1S/C12H23NO3S/c14-12(10-13-6-2-1-3-7-13)11-4-8-17(15,16)9-5-11/h11-12,14H,1-10H2
InChIKeyDEMRPEPLWLXLCV-UHFFFAOYSA-N
XLogP0.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclobutyl-2-pyrrolidin-1-ylethanol
CID 117245548
methyl 3-(azepan-1-yl)-2-(1,1-dioxothian-4-yl)propanoate
CID 117239589
1-(1-ethylpyrrolidin-3-yl)-2-piperidin-1-ylethanol
CID 117237179
1-cyclopentyl-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanol
CID 104752834
2-(azepan-1-yl)-1-(1-ethylpyrrolidin-3-yl)ethanol
CID 117237190
1-(azepan-1-yl)-2-[4-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]ethanone
CID 97038948
cyclohexyl-[4-(2-cyclopropyl-2-hydroxyethyl)piperazin-1-yl]methanone
CID 71783040
1-cyclohexyl-2-[4-(2-methylpropyl)piperazin-1-yl]ethanol
CID 104752803
1-cyclopentyl-2-(1,4-oxazepan-4-yl)ethanol
CID 104752821
2-(cyclobutylamino)-1-(1,1-dioxothian-4-yl)ethanol
CID 117238543
methyl 2-(1,1-dioxothian-4-yl)-3-(4-methylpiperazin-1-yl)propanoate
CID 117239630
2-(2-azaspiro[3.6]decan-2-yl)-1-cyclopropylethanol
CID 104549604

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-4-yl)-2-piperidin-1-ylethanol?
The IUPAC name of 1-(1,1-dioxothian-4-yl)-2-piperidin-1-ylethanol (CID 117238604) is 1-(1,1-dioxothian-4-yl)-2-piperidin-1-ylethanol.
What is the SMILES notation for 1-(1,1-dioxothian-4-yl)-2-piperidin-1-ylethanol?
The canonical SMILES for 1-(1,1-dioxothian-4-yl)-2-piperidin-1-ylethanol is O=S1(=O)CCC(C(O)CN2CCCCC2)CC1.
What is the InChIKey of 1-(1,1-dioxothian-4-yl)-2-piperidin-1-ylethanol?
The InChIKey is DEMRPEPLWLXLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c14-12(10-13-6-2-1-3-7-13)11-4-8-17(15,16)9-5-11/h11-12,14H,1-10H2.
What are the key properties of 1-(1,1-dioxothian-4-yl)-2-piperidin-1-ylethanol?
1-(1,1-dioxothian-4-yl)-2-piperidin-1-ylethanol has a molecular weight of 261.39 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-4-yl)-2-piperidin-1-ylethanol is sourced from PubChem (CID 117238604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).