2-(4-fluorophenyl)sulfanyl-N-(2-hydroxy-3-methoxypropyl)-N-methylacetamide

C13H18FNO3S — CID 54993626

IUPAC2-(4-fluorophenyl)sulfanyl-N-(2-hydroxy-3-methoxypropyl)-N-methylacetamide
SMILESCOCC(O)CN(C)C(=O)CSc1ccc(F)cc1
InChIInChI=1S/C13H18FNO3S/c1-15(7-11(16)8-18-2)13(17)9-19-12-5-3-10(14)4-6-12/h3-6,11,16H,7-9H2,1-2H3
InChIKeyYBIBLCMPAVVWIQ-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.38
Rot. Bonds7

About 2-(4-fluorophenyl)sulfanyl-N-(2-hydroxy-3-methoxypropyl)-N-methylacetamide

2-(4-fluorophenyl)sulfanyl-N-(2-hydroxy-3-methoxypropyl)-N-methylacetamide (PubChem CID 54993626) has the molecular formula C13H18FNO3S and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-N-(2-hydroxy-3-methoxypropyl)-N-methylacetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanyl-N-(2-hydroxy-3-methoxypropyl)-N-methylacetamide
PubChem CID54993626
Molecular FormulaC13H18FNO3S
Molecular Weight287.36 g/mol
Exact Mass287.10
IUPAC Name2-(4-fluorophenyl)sulfanyl-N-(2-hydroxy-3-methoxypropyl)-N-methylacetamide
SMILESCOCC(O)CN(C)C(=O)CSc1ccc(F)cc1
InChIInChI=1S/C13H18FNO3S/c1-15(7-11(16)8-18-2)13(17)9-19-12-5-3-10(14)4-6-12/h3-6,11,16H,7-9H2,1-2H3
InChIKeyYBIBLCMPAVVWIQ-UHFFFAOYSA-N
XLogP1.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-N-(2-hydroxy-3-methoxypropyl)-N-methylacetamide?
The IUPAC name of 2-(4-fluorophenyl)sulfanyl-N-(2-hydroxy-3-methoxypropyl)-N-methylacetamide (CID 54993626) is 2-(4-fluorophenyl)sulfanyl-N-(2-hydroxy-3-methoxypropyl)-N-methylacetamide.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-N-(2-hydroxy-3-methoxypropyl)-N-methylacetamide?
The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-N-(2-hydroxy-3-methoxypropyl)-N-methylacetamide is COCC(O)CN(C)C(=O)CSc1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-N-(2-hydroxy-3-methoxypropyl)-N-methylacetamide?
The InChIKey is YBIBLCMPAVVWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3S/c1-15(7-11(16)8-18-2)13(17)9-19-12-5-3-10(14)4-6-12/h3-6,11,16H,7-9H2,1-2H3.
What are the key properties of 2-(4-fluorophenyl)sulfanyl-N-(2-hydroxy-3-methoxypropyl)-N-methylacetamide?
2-(4-fluorophenyl)sulfanyl-N-(2-hydroxy-3-methoxypropyl)-N-methylacetamide has a molecular weight of 287.36 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanyl-N-(2-hydroxy-3-methoxypropyl)-N-methylacetamide is sourced from PubChem (CID 54993626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).