2-(2-methylphenyl)sulfanyl-1-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethanone

C14H16F3NO2S — CID 95558739

IUPAC2-(2-methylphenyl)sulfanyl-1-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethanone
SMILESCc1ccccc1SCC(=O)N1CCO[C@H](C(F)(F)F)C1
InChIInChI=1S/C14H16F3NO2S/c1-10-4-2-3-5-11(10)21-9-13(19)18-6-7-20-12(8-18)14(15,16)17/h2-5,12H,6-9H2,1H3/t12-/m0/s1
InChIKeyNMJOWKDIFNMPAN-LBPRGKRZSA-N
MW319.35 g/mol
LogP2.88
Rot. Bonds3

About 2-(2-methylphenyl)sulfanyl-1-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethanone

2-(2-methylphenyl)sulfanyl-1-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethanone (PubChem CID 95558739) has the molecular formula C14H16F3NO2S and a molecular weight of 319.35 g/mol. Its IUPAC name is 2-(2-methylphenyl)sulfanyl-1-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-(2-methylphenyl)sulfanyl-1-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethanone
PubChem CID95558739
Molecular FormulaC14H16F3NO2S
Molecular Weight319.35 g/mol
Exact Mass319.09
IUPAC Name2-(2-methylphenyl)sulfanyl-1-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethanone
SMILESCc1ccccc1SCC(=O)N1CCO[C@H](C(F)(F)F)C1
InChIInChI=1S/C14H16F3NO2S/c1-10-4-2-3-5-11(10)21-9-13(19)18-6-7-20-12(8-18)14(15,16)17/h2-5,12H,6-9H2,1H3/t12-/m0/s1
InChIKeyNMJOWKDIFNMPAN-LBPRGKRZSA-N
XLogP2.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)sulfanyl-1-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethanone?
The IUPAC name of 2-(2-methylphenyl)sulfanyl-1-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethanone (CID 95558739) is 2-(2-methylphenyl)sulfanyl-1-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethanone.
What is the SMILES notation for 2-(2-methylphenyl)sulfanyl-1-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethanone?
The canonical SMILES for 2-(2-methylphenyl)sulfanyl-1-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethanone is Cc1ccccc1SCC(=O)N1CCO[C@H](C(F)(F)F)C1.
What is the InChIKey of 2-(2-methylphenyl)sulfanyl-1-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethanone?
The InChIKey is NMJOWKDIFNMPAN-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16F3NO2S/c1-10-4-2-3-5-11(10)21-9-13(19)18-6-7-20-12(8-18)14(15,16)17/h2-5,12H,6-9H2,1H3/t12-/m0/s1.
What are the key properties of 2-(2-methylphenyl)sulfanyl-1-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethanone?
2-(2-methylphenyl)sulfanyl-1-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethanone has a molecular weight of 319.35 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)sulfanyl-1-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethanone is sourced from PubChem (CID 95558739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).