methyl 3-piperazin-1-ylthiane-3-carboxylate

C11H20N2O2S — CID 62872957

IUPACmethyl 3-piperazin-1-ylthiane-3-carboxylate
SMILESCOC(=O)C1(N2CCNCC2)CCCSC1
InChIInChI=1S/C11H20N2O2S/c1-15-10(14)11(3-2-8-16-9-11)13-6-4-12-5-7-13/h12H,2-9H2,1H3
InChIKeyFTUAYPROMQHOKK-UHFFFAOYSA-N
MW244.36 g/mol
LogP0.33
Rot. Bonds2

About methyl 3-piperazin-1-ylthiane-3-carboxylate

methyl 3-piperazin-1-ylthiane-3-carboxylate (PubChem CID 62872957) has the molecular formula C11H20N2O2S and a molecular weight of 244.36 g/mol. Its IUPAC name is methyl 3-piperazin-1-ylthiane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-piperazin-1-ylthiane-3-carboxylate
PubChem CID62872957
Molecular FormulaC11H20N2O2S
Molecular Weight244.36 g/mol
Exact Mass244.12
IUPAC Namemethyl 3-piperazin-1-ylthiane-3-carboxylate
SMILESCOC(=O)C1(N2CCNCC2)CCCSC1
InChIInChI=1S/C11H20N2O2S/c1-15-10(14)11(3-2-8-16-9-11)13-6-4-12-5-7-13/h12H,2-9H2,1H3
InChIKeyFTUAYPROMQHOKK-UHFFFAOYSA-N
XLogP0.33
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(1,4-diazepan-1-yl)thiane-3-carboxylate
CID 62872953
methyl 4,4-dimethyl-1-piperazin-1-ylcycloheptane-1-carboxylate
CID 65085861
methyl 1,1-dioxo-4-piperazin-1-ylthiane-4-carboxylate
CID 54981399
methyl 4-piperazin-1-yl-1-propan-2-ylpiperidine-4-carboxylate
CID 54895312
methyl 1-(1,4-diazepan-1-yl)-3,3,5,5-tetramethylcyclohexane-1-carboxylate
CID 115999224
methyl 3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-3-carboxylate
CID 62976408
methyl 3-cyclopropyl-1-(1,4-diazepan-1-yl)cyclohexane-1-carboxylate
CID 64625445
methyl 1-piperazin-1-yl-4-propylcycloheptane-1-carboxylate
CID 65089164
3-piperazin-1-ylthietane-3-carboxylic acid
CID 105454677
methyl 1-piperazin-1-yl-4-propylcyclohexane-1-carboxylate
CID 54895216
tert-butyl 1-piperazin-1-ylcyclohexane-1-carboxylate
CID 167739265
methyl 1-morpholin-4-ylcyclopentane-1-carboxylate
CID 67506200

Frequently Asked Questions

What is the IUPAC name of methyl 3-piperazin-1-ylthiane-3-carboxylate?
The IUPAC name of methyl 3-piperazin-1-ylthiane-3-carboxylate (CID 62872957) is methyl 3-piperazin-1-ylthiane-3-carboxylate.
What is the SMILES notation for methyl 3-piperazin-1-ylthiane-3-carboxylate?
The canonical SMILES for methyl 3-piperazin-1-ylthiane-3-carboxylate is COC(=O)C1(N2CCNCC2)CCCSC1.
What is the InChIKey of methyl 3-piperazin-1-ylthiane-3-carboxylate?
The InChIKey is FTUAYPROMQHOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2S/c1-15-10(14)11(3-2-8-16-9-11)13-6-4-12-5-7-13/h12H,2-9H2,1H3.
What are the key properties of methyl 3-piperazin-1-ylthiane-3-carboxylate?
methyl 3-piperazin-1-ylthiane-3-carboxylate has a molecular weight of 244.36 g/mol, XLogP of 0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-piperazin-1-ylthiane-3-carboxylate is sourced from PubChem (CID 62872957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).