3-[3-fluoro-4-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-yn-1-ol

C14H18FNOS — CID 112663926

IUPAC3-[3-fluoro-4-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-yn-1-ol
SMILESCSCCN(C)Cc1ccc(C#CCO)cc1F
InChIInChI=1S/C14H18FNOS/c1-16(7-9-18-2)11-13-6-5-12(4-3-8-17)10-14(13)15/h5-6,10,17H,7-9,11H2,1-2H3
InChIKeyUZJOSNNAIOFTCS-UHFFFAOYSA-N
MW267.37 g/mol
LogP1.96
Rot. Bonds5

About 3-[3-fluoro-4-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-yn-1-ol

3-[3-fluoro-4-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-yn-1-ol (PubChem CID 112663926) has the molecular formula C14H18FNOS and a molecular weight of 267.37 g/mol. Its IUPAC name is 3-[3-fluoro-4-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-fluoro-4-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-yn-1-ol
PubChem CID112663926
Molecular FormulaC14H18FNOS
Molecular Weight267.37 g/mol
Exact Mass267.11
IUPAC Name3-[3-fluoro-4-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-yn-1-ol
SMILESCSCCN(C)Cc1ccc(C#CCO)cc1F
InChIInChI=1S/C14H18FNOS/c1-16(7-9-18-2)11-13-6-5-12(4-3-8-17)10-14(13)15/h5-6,10,17H,7-9,11H2,1-2H3
InChIKeyUZJOSNNAIOFTCS-UHFFFAOYSA-N
XLogP1.96
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 51.96
H-Bond Donors ≤ 51
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 3-[3-fluoro-4-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-fluoro-4-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-yn-1-ol (CID 112663926) is 3-[3-fluoro-4-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-fluoro-4-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-fluoro-4-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-yn-1-ol is CSCCN(C)Cc1ccc(C#CCO)cc1F.
What is the InChIKey of 3-[3-fluoro-4-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-yn-1-ol?
The InChIKey is UZJOSNNAIOFTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNOS/c1-16(7-9-18-2)11-13-6-5-12(4-3-8-17)10-14(13)15/h5-6,10,17H,7-9,11H2,1-2H3.
What are the key properties of 3-[3-fluoro-4-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-yn-1-ol?
3-[3-fluoro-4-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-yn-1-ol has a molecular weight of 267.37 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 112663926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).