2-[4-fluoro-2-[(1R)-1-hydroxyethyl]-5-methylphenyl]sulfanyl-N-methylacetamide

C12H16FNO2S — CID 114232136

IUPAC2-[4-fluoro-2-[(1R)-1-hydroxyethyl]-5-methylphenyl]sulfanyl-N-methylacetamide
SMILESCNC(=O)CSc1cc(C)c(F)cc1[C@@H](C)O
InChIInChI=1S/C12H16FNO2S/c1-7-4-11(17-6-12(16)14-3)9(8(2)15)5-10(7)13/h4-5,8,15H,6H2,1-3H3,(H,14,16)/t8-/m1/s1
InChIKeyHUICKTWSSASEDU-MRVPVSSYSA-N
MW257.33 g/mol
LogP2.03
Rot. Bonds4

About 2-[4-fluoro-2-[(1R)-1-hydroxyethyl]-5-methylphenyl]sulfanyl-N-methylacetamide

2-[4-fluoro-2-[(1R)-1-hydroxyethyl]-5-methylphenyl]sulfanyl-N-methylacetamide (PubChem CID 114232136) has the molecular formula C12H16FNO2S and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-[4-fluoro-2-[(1R)-1-hydroxyethyl]-5-methylphenyl]sulfanyl-N-methylacetamide.

Molecular Properties

Compound Name2-[4-fluoro-2-[(1R)-1-hydroxyethyl]-5-methylphenyl]sulfanyl-N-methylacetamide
PubChem CID114232136
Molecular FormulaC12H16FNO2S
Molecular Weight257.33 g/mol
Exact Mass257.09
IUPAC Name2-[4-fluoro-2-[(1R)-1-hydroxyethyl]-5-methylphenyl]sulfanyl-N-methylacetamide
SMILESCNC(=O)CSc1cc(C)c(F)cc1[C@@H](C)O
InChIInChI=1S/C12H16FNO2S/c1-7-4-11(17-6-12(16)14-3)9(8(2)15)5-10(7)13/h4-5,8,15H,6H2,1-3H3,(H,14,16)/t8-/m1/s1
InChIKeyHUICKTWSSASEDU-MRVPVSSYSA-N
XLogP2.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-[2-[(2-chlorophenyl)methylsulfanyl]-5-fluoro-4-methylphenyl]ethanol
CID 103290810
(1S)-1-(2,4-difluoro-5-methylphenyl)ethanol
CID 82759306
2-(3,4-difluorophenyl)sulfanyl-N-methylacetamide
CID 60665693
2-(2-acetyl-4-fluoro-5-methylphenyl)sulfanyl-N,N-dimethylacetamide
CID 114233846
N-ethyl-2-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]sulfanylacetamide
CID 114234790
(1S)-1-[2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-fluoro-4-methylphenyl]ethanol
CID 102926203
2-[2-[(1R)-1-hydroxyethyl]-3-methoxyphenyl]sulfanyl-N-methylacetamide
CID 114232132
3-(3-fluoro-4-methylanilino)-N-methylpropanamide
CID 62325316
methyl (2S)-2-(2,5-difluoro-4-methylphenyl)propanoate
CID 124636879
methyl 2-[1-[[2-(1-aminoethyl)-4-fluoro-5-methylphenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777478
1-[5-fluoro-4-methyl-2-[methyl(2-methylsulfanylethyl)amino]phenyl]ethanol
CID 112661699
2-[4-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfanyl-N-methylacetamide
CID 114231741

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-[(1R)-1-hydroxyethyl]-5-methylphenyl]sulfanyl-N-methylacetamide?
The IUPAC name of 2-[4-fluoro-2-[(1R)-1-hydroxyethyl]-5-methylphenyl]sulfanyl-N-methylacetamide (CID 114232136) is 2-[4-fluoro-2-[(1R)-1-hydroxyethyl]-5-methylphenyl]sulfanyl-N-methylacetamide.
What is the SMILES notation for 2-[4-fluoro-2-[(1R)-1-hydroxyethyl]-5-methylphenyl]sulfanyl-N-methylacetamide?
The canonical SMILES for 2-[4-fluoro-2-[(1R)-1-hydroxyethyl]-5-methylphenyl]sulfanyl-N-methylacetamide is CNC(=O)CSc1cc(C)c(F)cc1[C@@H](C)O.
What is the InChIKey of 2-[4-fluoro-2-[(1R)-1-hydroxyethyl]-5-methylphenyl]sulfanyl-N-methylacetamide?
The InChIKey is HUICKTWSSASEDU-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H16FNO2S/c1-7-4-11(17-6-12(16)14-3)9(8(2)15)5-10(7)13/h4-5,8,15H,6H2,1-3H3,(H,14,16)/t8-/m1/s1.
What are the key properties of 2-[4-fluoro-2-[(1R)-1-hydroxyethyl]-5-methylphenyl]sulfanyl-N-methylacetamide?
2-[4-fluoro-2-[(1R)-1-hydroxyethyl]-5-methylphenyl]sulfanyl-N-methylacetamide has a molecular weight of 257.33 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-[(1R)-1-hydroxyethyl]-5-methylphenyl]sulfanyl-N-methylacetamide is sourced from PubChem (CID 114232136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).