1-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]ethanone;sulfane

C16H26N2O2S — CID 170978699

IUPAC1-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]ethanone;sulfane
SMILESCC(=O)N1CCN(Cc2ccc(OC(C)C)cc2)CC1.S
InChIInChI=1S/C16H24N2O2.H2S/c1-13(2)20-16-6-4-15(5-7-16)12-17-8-10-18(11-9-17)14(3)19;/h4-7,13H,8-12H2,1-3H3;1H2
InChIKeyKYMQNUWKRYFLAN-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.25
Rot. Bonds4

About 1-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]ethanone;sulfane

1-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]ethanone;sulfane (PubChem CID 170978699) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 1-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]ethanone;sulfane.

Molecular Properties

Compound Name1-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]ethanone;sulfane
PubChem CID170978699
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name1-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]ethanone;sulfane
SMILESCC(=O)N1CCN(Cc2ccc(OC(C)C)cc2)CC1.S
InChIInChI=1S/C16H24N2O2.H2S/c1-13(2)20-16-6-4-15(5-7-16)12-17-8-10-18(11-9-17)14(3)19;/h4-7,13H,8-12H2,1-3H3;1H2
InChIKeyKYMQNUWKRYFLAN-UHFFFAOYSA-N
XLogP2.25
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylic acid
CID 118040700
1-[4-[[4-(chloromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 175453209
1-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]ethanone
CID 30981259
1-[4-(4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110805535
(2S)-2-amino-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 150931787
4-[(4-methylsulfonylpiperazin-1-yl)methyl]-N-(4-propan-2-yloxyphenyl)benzamide
CID 38097965
4-acetyl-N-ethyl-N'-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110964020
1-[4-[[3-(propan-2-yloxymethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 176777487
1-(4-benzylpiperazin-1-yl)-2-(4-methylphenoxy)propan-1-one
CID 17200498
4-(1,3-benzodioxol-5-ylmethyl)-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 108989994
1-[4-[[4-(aminomethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 55004248
4-acetyl-N-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 110962284

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]ethanone;sulfane?
The IUPAC name of 1-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]ethanone;sulfane (CID 170978699) is 1-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]ethanone;sulfane.
What is the SMILES notation for 1-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]ethanone;sulfane?
The canonical SMILES for 1-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]ethanone;sulfane is CC(=O)N1CCN(Cc2ccc(OC(C)C)cc2)CC1.S.
What is the InChIKey of 1-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]ethanone;sulfane?
The InChIKey is KYMQNUWKRYFLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2.H2S/c1-13(2)20-16-6-4-15(5-7-16)12-17-8-10-18(11-9-17)14(3)19;/h4-7,13H,8-12H2,1-3H3;1H2.
What are the key properties of 1-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]ethanone;sulfane?
1-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]ethanone;sulfane has a molecular weight of 310.46 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]ethanone;sulfane is sourced from PubChem (CID 170978699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).