3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]thiolane 1,1-dioxide

C16H24N2O2S — CID 42916794

IUPAC3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]thiolane 1,1-dioxide
SMILESCc1cccc(CN2CCN(C3CCS(=O)(=O)C3)CC2)c1
InChIInChI=1S/C16H24N2O2S/c1-14-3-2-4-15(11-14)12-17-6-8-18(9-7-17)16-5-10-21(19,20)13-16/h2-4,11,16H,5-10,12-13H2,1H3
InChIKeyANQPPUCIBNJWQB-UHFFFAOYSA-N
MW308.45 g/mol
LogP1.30
Rot. Bonds3

About 3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]thiolane 1,1-dioxide

3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]thiolane 1,1-dioxide (PubChem CID 42916794) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]thiolane 1,1-dioxide
PubChem CID42916794
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]thiolane 1,1-dioxide
SMILESCc1cccc(CN2CCN(C3CCS(=O)(=O)C3)CC2)c1
InChIInChI=1S/C16H24N2O2S/c1-14-3-2-4-15(11-14)12-17-6-8-18(9-7-17)16-5-10-21(19,20)13-16/h2-4,11,16H,5-10,12-13H2,1H3
InChIKeyANQPPUCIBNJWQB-UHFFFAOYSA-N
XLogP1.30
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]thiolane 1,1-dioxide
CID 8971441
[3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone
CID 112844471
1-(1-benzylpiperidin-4-yl)-4-[(3-methylphenyl)methyl]piperazine;oxalic acid
CID 17366774
3-[4-[(5-methyl-2-naphthalen-1-yl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]thiolane 1,1-dioxide
CID 45168668
(3R)-3-[4-[(2-propan-2-yloxyphenyl)methyl]piperazin-1-yl]thiolane 1,1-dioxide
CID 97085497
1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-4-phenylpiperazine;oxalic acid
CID 17369760
[3-[(4-cyclopropylpiperazin-1-yl)methyl]phenyl]methanamine
CID 61440746
1-[(3-methylphenyl)methyl]-4-propan-2-ylpiperidine
CID 153136361
2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 9207869
4-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 31136077
4-[1-[(3-methylphenyl)methyl]piperidin-3-yl]morpholine
CID 172905640
(3S)-3-[4-[(6-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]thiolane 1,1-dioxide
CID 30693470

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]thiolane 1,1-dioxide (CID 42916794) is 3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]thiolane 1,1-dioxide is Cc1cccc(CN2CCN(C3CCS(=O)(=O)C3)CC2)c1.
What is the InChIKey of 3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]thiolane 1,1-dioxide?
The InChIKey is ANQPPUCIBNJWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-14-3-2-4-15(11-14)12-17-6-8-18(9-7-17)16-5-10-21(19,20)13-16/h2-4,11,16H,5-10,12-13H2,1H3.
What are the key properties of 3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]thiolane 1,1-dioxide?
3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]thiolane 1,1-dioxide has a molecular weight of 308.45 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 42916794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).