(1,1-dioxothian-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone

C12H21NO4S — CID 104520424

IUPAC(1,1-dioxothian-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
SMILESO=C(C1CCCCS1(=O)=O)N1CCCC(CO)C1
InChIInChI=1S/C12H21NO4S/c14-9-10-4-3-6-13(8-10)12(15)11-5-1-2-7-18(11,16)17/h10-11,14H,1-9H2
InChIKeyHYTDBGKURVVRKC-UHFFFAOYSA-N
MW275.37 g/mol
LogP0.18
Rot. Bonds2

About (1,1-dioxothian-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone

(1,1-dioxothian-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 104520424) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is (1,1-dioxothian-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxothian-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID104520424
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name(1,1-dioxothian-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
SMILESO=C(C1CCCCS1(=O)=O)N1CCCC(CO)C1
InChIInChI=1S/C12H21NO4S/c14-9-10-4-3-6-13(8-10)12(15)11-5-1-2-7-18(11,16)17/h10-11,14H,1-9H2
InChIKeyHYTDBGKURVVRKC-UHFFFAOYSA-N
XLogP0.18
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1,1-dioxothian-2-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224949
(1,1-dioxothian-2-yl)-piperidin-1-ylmethanone
CID 104520379
(1,1-dioxothian-2-yl)-(3-methylpiperazin-1-yl)methanone
CID 104517859
bis[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 151645360
cyclopropyl-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]piperidin-1-yl]methanone
CID 43589536
[3-(hydroxymethyl)piperidin-1-yl]-[(2R)-piperidin-2-yl]methanone
CID 104912769
(1,1-dioxothiolan-3-yl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62372380
[(3R)-3-(hydroxymethyl)piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 39243248
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,1-dioxothian-2-yl)methanone
CID 104520623
4-[3-(hydroxymethyl)piperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
CID 43589568
methyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 20598102
methyl (3S)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 121340788

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of (1,1-dioxothian-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone (CID 104520424) is (1,1-dioxothian-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (1,1-dioxothian-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for (1,1-dioxothian-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone is O=C(C1CCCCS1(=O)=O)N1CCCC(CO)C1.
What is the InChIKey of (1,1-dioxothian-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is HYTDBGKURVVRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c14-9-10-4-3-6-13(8-10)12(15)11-5-1-2-7-18(11,16)17/h10-11,14H,1-9H2.
What are the key properties of (1,1-dioxothian-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone?
(1,1-dioxothian-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 275.37 g/mol, XLogP of 0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 104520424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).