[(2S)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium

C19H25FNO2S+ — CID 2128223

IUPAC[(2S)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
SMILESCSc1ccc(C[NH+](C)C[C@H](O)COCc2ccccc2F)cc1
InChIInChI=1S/C19H24FNO2S/c1-21(11-15-7-9-18(24-2)10-8-15)12-17(22)14-23-13-16-5-3-4-6-19(16)20/h3-10,17,22H,11-14H2,1-2H3/p+1/t17-/m0/s1
InChIKeyCTTLDHGLOBTJPN-KRWDZBQOSA-O
MW350.48 g/mol
LogP2.14
Rot. Bonds9

About [(2S)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium

[(2S)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium (PubChem CID 2128223) has the molecular formula C19H25FNO2S+ and a molecular weight of 350.48 g/mol. Its IUPAC name is [(2S)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium.

Molecular Properties

Compound Name[(2S)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
PubChem CID2128223
Molecular FormulaC19H25FNO2S+
Molecular Weight350.48 g/mol
Exact Mass350.16
IUPAC Name[(2S)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
SMILESCSc1ccc(C[NH+](C)C[C@H](O)COCc2ccccc2F)cc1
InChIInChI=1S/C19H24FNO2S/c1-21(11-15-7-9-18(24-2)10-8-15)12-17(22)14-23-13-16-5-3-4-6-19(16)20/h3-10,17,22H,11-14H2,1-2H3/p+1/t17-/m0/s1
InChIKeyCTTLDHGLOBTJPN-KRWDZBQOSA-O
XLogP2.14
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The IUPAC name of [(2S)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium (CID 2128223) is [(2S)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium.
What is the SMILES notation for [(2S)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The canonical SMILES for [(2S)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium is CSc1ccc(C[NH+](C)C[C@H](O)COCc2ccccc2F)cc1.
What is the InChIKey of [(2S)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The InChIKey is CTTLDHGLOBTJPN-KRWDZBQOSA-O. The full InChI is InChI=1S/C19H24FNO2S/c1-21(11-15-7-9-18(24-2)10-8-15)12-17(22)14-23-13-16-5-3-4-6-19(16)20/h3-10,17,22H,11-14H2,1-2H3/p+1/t17-/m0/s1.
What are the key properties of [(2S)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
[(2S)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium has a molecular weight of 350.48 g/mol, XLogP of 2.14, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium is sourced from PubChem (CID 2128223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).