N-ethyl-2-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]sulfanylacetamide

C12H16FNO2S — CID 114234790

IUPACN-ethyl-2-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]sulfanylacetamide
SMILESCCNC(=O)CSc1ccc([C@H](C)O)cc1F
InChIInChI=1S/C12H16FNO2S/c1-3-14-12(16)7-17-11-5-4-9(8(2)15)6-10(11)13/h4-6,8,15H,3,7H2,1-2H3,(H,14,16)/t8-/m0/s1
InChIKeyDQVWVKNULLWCMX-QMMMGPOBSA-N
MW257.33 g/mol
LogP2.11
Rot. Bonds5

About N-ethyl-2-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]sulfanylacetamide

N-ethyl-2-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]sulfanylacetamide (PubChem CID 114234790) has the molecular formula C12H16FNO2S and a molecular weight of 257.33 g/mol. Its IUPAC name is N-ethyl-2-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-ethyl-2-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]sulfanylacetamide
PubChem CID114234790
Molecular FormulaC12H16FNO2S
Molecular Weight257.33 g/mol
Exact Mass257.09
IUPAC NameN-ethyl-2-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]sulfanylacetamide
SMILESCCNC(=O)CSc1ccc([C@H](C)O)cc1F
InChIInChI=1S/C12H16FNO2S/c1-3-14-12(16)7-17-11-5-4-9(8(2)15)6-10(11)13/h4-6,8,15H,3,7H2,1-2H3,(H,14,16)/t8-/m0/s1
InChIKeyDQVWVKNULLWCMX-QMMMGPOBSA-N
XLogP2.11
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-difluorophenyl)sulfanyl-N-ethylacetamide
CID 60661743
(1S)-1-(3-fluoro-4-propylsulfanylphenyl)ethanol
CID 78952025
2-amino-5-[2-(ethylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid
CID 114234187
2-(2,4-difluorophenyl)sulfanyl-N-(2-hydroxypentyl)acetamide
CID 115700812
2-(2-amino-5-methylphenyl)sulfanyl-N-ethylacetamide
CID 79142549
2-(4-amino-2-fluorophenyl)sulfanyl-N-(3-propan-2-yloxypropyl)acetamide
CID 43303642
3-[[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]methyl]pentanoic acid
CID 81065977
2-(2,4-difluorophenyl)sulfanyl-N-(2-hydroxy-2,4-dimethylpentyl)acetamide
CID 66180289
(2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid
CID 61155164
2-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanyl-N-ethylacetamide
CID 114233867
2-(2,4-difluorophenyl)sulfanyl-N-(propylcarbamoyl)acetamide
CID 27640774
2-(2,4-difluorophenyl)sulfanyl-N-[(2R)-1-hydroxybutan-2-yl]acetamide
CID 103919914

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]sulfanylacetamide?
The IUPAC name of N-ethyl-2-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]sulfanylacetamide (CID 114234790) is N-ethyl-2-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]sulfanylacetamide.
What is the SMILES notation for N-ethyl-2-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]sulfanylacetamide?
The canonical SMILES for N-ethyl-2-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]sulfanylacetamide is CCNC(=O)CSc1ccc([C@H](C)O)cc1F.
What is the InChIKey of N-ethyl-2-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]sulfanylacetamide?
The InChIKey is DQVWVKNULLWCMX-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16FNO2S/c1-3-14-12(16)7-17-11-5-4-9(8(2)15)6-10(11)13/h4-6,8,15H,3,7H2,1-2H3,(H,14,16)/t8-/m0/s1.
What are the key properties of N-ethyl-2-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]sulfanylacetamide?
N-ethyl-2-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]sulfanylacetamide has a molecular weight of 257.33 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]sulfanylacetamide is sourced from PubChem (CID 114234790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).