(1,1-dioxothian-2-yl)-(3-methylpiperazin-1-yl)methanone

C11H20N2O3S — CID 104517859

IUPAC(1,1-dioxothian-2-yl)-(3-methylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)C2CCCCS2(=O)=O)CCN1
InChIInChI=1S/C11H20N2O3S/c1-9-8-13(6-5-12-9)11(14)10-4-2-3-7-17(10,15)16/h9-10,12H,2-8H2,1H3
InChIKeyPFCDXDBCBDRGEL-UHFFFAOYSA-N
MW260.36 g/mol
LogP-0.23
Rot. Bonds1

About (1,1-dioxothian-2-yl)-(3-methylpiperazin-1-yl)methanone

(1,1-dioxothian-2-yl)-(3-methylpiperazin-1-yl)methanone (PubChem CID 104517859) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is (1,1-dioxothian-2-yl)-(3-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(1,1-dioxothian-2-yl)-(3-methylpiperazin-1-yl)methanone
PubChem CID104517859
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name(1,1-dioxothian-2-yl)-(3-methylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)C2CCCCS2(=O)=O)CCN1
InChIInChI=1S/C11H20N2O3S/c1-9-8-13(6-5-12-9)11(14)10-4-2-3-7-17(10,15)16/h9-10,12H,2-8H2,1H3
InChIKeyPFCDXDBCBDRGEL-UHFFFAOYSA-N
XLogP-0.23
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-diazepan-1-yl-(1,1-dioxothian-2-yl)methanone
CID 113421775
(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-(hydroxymethyl)piperidin-1-yl]methanone
CID 104520424
cyclobutyl-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427984
cyclopropyl-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81427815
1-(1,1-dioxothiane-2-carbonyl)-3-methylpiperidine-3-carboxylic acid
CID 104517586
1-(1,1-dioxothiane-2-carbonyl)piperidine-4-carbonitrile
CID 113422070
(1,1-dioxothian-2-yl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 104520828
1-(3-methylpiperazin-1-yl)ethanone
CID 10749289
[(3R)-3-methylpiperazin-1-yl]-(oxan-4-yl)methanone
CID 81427826
1,4-diazaspiro[5.5]undecan-1-yl-(1,1-dioxothian-2-yl)methanone
CID 104520740

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-2-yl)-(3-methylpiperazin-1-yl)methanone?
The IUPAC name of (1,1-dioxothian-2-yl)-(3-methylpiperazin-1-yl)methanone (CID 104517859) is (1,1-dioxothian-2-yl)-(3-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (1,1-dioxothian-2-yl)-(3-methylpiperazin-1-yl)methanone?
The canonical SMILES for (1,1-dioxothian-2-yl)-(3-methylpiperazin-1-yl)methanone is CC1CN(C(=O)C2CCCCS2(=O)=O)CCN1.
What is the InChIKey of (1,1-dioxothian-2-yl)-(3-methylpiperazin-1-yl)methanone?
The InChIKey is PFCDXDBCBDRGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-9-8-13(6-5-12-9)11(14)10-4-2-3-7-17(10,15)16/h9-10,12H,2-8H2,1H3.
What are the key properties of (1,1-dioxothian-2-yl)-(3-methylpiperazin-1-yl)methanone?
(1,1-dioxothian-2-yl)-(3-methylpiperazin-1-yl)methanone has a molecular weight of 260.36 g/mol, XLogP of -0.23, 1 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-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 104517859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).