[4-(2-hydroxypropyl)piperazin-1-yl]-[3-(methylsulfanylmethyl)phenyl]methanone

C16H24N2O2S — CID 56779854

IUPAC[4-(2-hydroxypropyl)piperazin-1-yl]-[3-(methylsulfanylmethyl)phenyl]methanone
SMILESCSCc1cccc(C(=O)N2CCN(CC(C)O)CC2)c1
InChIInChI=1S/C16H24N2O2S/c1-13(19)11-17-6-8-18(9-7-17)16(20)15-5-3-4-14(10-15)12-21-2/h3-5,10,13,19H,6-9,11-12H2,1-2H3
InChIKeySFACNCPOYSNZLD-UHFFFAOYSA-N
MW308.45 g/mol
LogP1.69
Rot. Bonds5

About [4-(2-hydroxypropyl)piperazin-1-yl]-[3-(methylsulfanylmethyl)phenyl]methanone

[4-(2-hydroxypropyl)piperazin-1-yl]-[3-(methylsulfanylmethyl)phenyl]methanone (PubChem CID 56779854) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is [4-(2-hydroxypropyl)piperazin-1-yl]-[3-(methylsulfanylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(2-hydroxypropyl)piperazin-1-yl]-[3-(methylsulfanylmethyl)phenyl]methanone
PubChem CID56779854
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name[4-(2-hydroxypropyl)piperazin-1-yl]-[3-(methylsulfanylmethyl)phenyl]methanone
SMILESCSCc1cccc(C(=O)N2CCN(CC(C)O)CC2)c1
InChIInChI=1S/C16H24N2O2S/c1-13(19)11-17-6-8-18(9-7-17)16(20)15-5-3-4-14(10-15)12-21-2/h3-5,10,13,19H,6-9,11-12H2,1-2H3
InChIKeySFACNCPOYSNZLD-UHFFFAOYSA-N
XLogP1.69
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxypropyl)piperazin-1-yl]-[3-(methylsulfanylmethyl)phenyl]methanone?
The IUPAC name of [4-(2-hydroxypropyl)piperazin-1-yl]-[3-(methylsulfanylmethyl)phenyl]methanone (CID 56779854) is [4-(2-hydroxypropyl)piperazin-1-yl]-[3-(methylsulfanylmethyl)phenyl]methanone.
What is the SMILES notation for [4-(2-hydroxypropyl)piperazin-1-yl]-[3-(methylsulfanylmethyl)phenyl]methanone?
The canonical SMILES for [4-(2-hydroxypropyl)piperazin-1-yl]-[3-(methylsulfanylmethyl)phenyl]methanone is CSCc1cccc(C(=O)N2CCN(CC(C)O)CC2)c1.
What is the InChIKey of [4-(2-hydroxypropyl)piperazin-1-yl]-[3-(methylsulfanylmethyl)phenyl]methanone?
The InChIKey is SFACNCPOYSNZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-13(19)11-17-6-8-18(9-7-17)16(20)15-5-3-4-14(10-15)12-21-2/h3-5,10,13,19H,6-9,11-12H2,1-2H3.
What are the key properties of [4-(2-hydroxypropyl)piperazin-1-yl]-[3-(methylsulfanylmethyl)phenyl]methanone?
[4-(2-hydroxypropyl)piperazin-1-yl]-[3-(methylsulfanylmethyl)phenyl]methanone has a molecular weight of 308.45 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxypropyl)piperazin-1-yl]-[3-(methylsulfanylmethyl)phenyl]methanone is sourced from PubChem (CID 56779854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).