N-but-2-ynyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-methylacetamide

C15H16ClNO2S — CID 167904904

IUPACN-but-2-ynyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-methylacetamide
SMILESCC#CCN(C)C(=O)CSCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H16ClNO2S/c1-3-4-9-17(2)15(19)11-20-10-14(18)12-5-7-13(16)8-6-12/h5-8H,9-11H2,1-2H3
InChIKeyFCGDODCWEAORLE-UHFFFAOYSA-N
MW309.82 g/mol
LogP2.74
Rot. Bonds6

About N-but-2-ynyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-methylacetamide

N-but-2-ynyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-methylacetamide (PubChem CID 167904904) has the molecular formula C15H16ClNO2S and a molecular weight of 309.82 g/mol. Its IUPAC name is N-but-2-ynyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-methylacetamide.

Molecular Properties

Compound NameN-but-2-ynyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-methylacetamide
PubChem CID167904904
Molecular FormulaC15H16ClNO2S
Molecular Weight309.82 g/mol
Exact Mass309.06
IUPAC NameN-but-2-ynyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-methylacetamide
SMILESCC#CCN(C)C(=O)CSCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H16ClNO2S/c1-3-4-9-17(2)15(19)11-20-10-14(18)12-5-7-13(16)8-6-12/h5-8H,9-11H2,1-2H3
InChIKeyFCGDODCWEAORLE-UHFFFAOYSA-N
XLogP2.74
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 N-but-2-ynyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-methylacetamide?
The IUPAC name of N-but-2-ynyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-methylacetamide (CID 167904904) is N-but-2-ynyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-methylacetamide.
What is the SMILES notation for N-but-2-ynyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-methylacetamide?
The canonical SMILES for N-but-2-ynyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-methylacetamide is CC#CCN(C)C(=O)CSCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-but-2-ynyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-methylacetamide?
The InChIKey is FCGDODCWEAORLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2S/c1-3-4-9-17(2)15(19)11-20-10-14(18)12-5-7-13(16)8-6-12/h5-8H,9-11H2,1-2H3.
What are the key properties of N-but-2-ynyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-methylacetamide?
N-but-2-ynyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-methylacetamide has a molecular weight of 309.82 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-ynyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-methylacetamide is sourced from PubChem (CID 167904904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).