2-(4-methoxyphenyl)sulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one

C15H22N2O2S — CID 119470085

IUPAC2-(4-methoxyphenyl)sulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one
SMILESCOc1ccc(SC(C)C(=O)N2CCNCC2C)cc1
InChIInChI=1S/C15H22N2O2S/c1-11-10-16-8-9-17(11)15(18)12(2)20-14-6-4-13(19-3)5-7-14/h4-7,11-12,16H,8-10H2,1-3H3
InChIKeyGTIJKCSTHWIJFV-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.00
Rot. Bonds4

About 2-(4-methoxyphenyl)sulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one

2-(4-methoxyphenyl)sulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one (PubChem CID 119470085) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)sulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)sulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one
PubChem CID119470085
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name2-(4-methoxyphenyl)sulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one
SMILESCOc1ccc(SC(C)C(=O)N2CCNCC2C)cc1
InChIInChI=1S/C15H22N2O2S/c1-11-10-16-8-9-17(11)15(18)12(2)20-14-6-4-13(19-3)5-7-14/h4-7,11-12,16H,8-10H2,1-3H3
InChIKeyGTIJKCSTHWIJFV-UHFFFAOYSA-N
XLogP2.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)sulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-(4-methoxyphenyl)sulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one (CID 119470085) is 2-(4-methoxyphenyl)sulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-(4-methoxyphenyl)sulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-(4-methoxyphenyl)sulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one is COc1ccc(SC(C)C(=O)N2CCNCC2C)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)sulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one?
The InChIKey is GTIJKCSTHWIJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-11-10-16-8-9-17(11)15(18)12(2)20-14-6-4-13(19-3)5-7-14/h4-7,11-12,16H,8-10H2,1-3H3.
What are the key properties of 2-(4-methoxyphenyl)sulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one?
2-(4-methoxyphenyl)sulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one has a molecular weight of 294.42 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)sulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 119470085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).