3-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-ol

C13H18N2O3S2 — CID 62994511

IUPAC3-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-ol
SMILESCS(=O)(=O)N1CCN(Cc2ccc(C#CCO)s2)CC1
InChIInChI=1S/C13H18N2O3S2/c1-20(17,18)15-8-6-14(7-9-15)11-13-5-4-12(19-13)3-2-10-16/h4-5,16H,6-11H2,1H3
InChIKeyMHEXJDQYLLLXLA-UHFFFAOYSA-N
MW314.43 g/mol
LogP0.17
Rot. Bonds3

About 3-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-ol

3-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-ol (PubChem CID 62994511) has the molecular formula C13H18N2O3S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 3-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-ol
PubChem CID62994511
Molecular FormulaC13H18N2O3S2
Molecular Weight314.43 g/mol
Exact Mass314.08
IUPAC Name3-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-ol
SMILESCS(=O)(=O)N1CCN(Cc2ccc(C#CCO)s2)CC1
InChIInChI=1S/C13H18N2O3S2/c1-20(17,18)15-8-6-14(7-9-15)11-13-5-4-12(19-13)3-2-10-16/h4-5,16H,6-11H2,1H3
InChIKeyMHEXJDQYLLLXLA-UHFFFAOYSA-N
XLogP0.17
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-ol (CID 62994511) is 3-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-ol is CS(=O)(=O)N1CCN(Cc2ccc(C#CCO)s2)CC1.
What is the InChIKey of 3-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-ol?
The InChIKey is MHEXJDQYLLLXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S2/c1-20(17,18)15-8-6-14(7-9-15)11-13-5-4-12(19-13)3-2-10-16/h4-5,16H,6-11H2,1H3.
What are the key properties of 3-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-ol?
3-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-ol has a molecular weight of 314.43 g/mol, XLogP of 0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-ol is sourced from PubChem (CID 62994511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).