2-[2-fluoro-6-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-N-propylacetamide

C13H18FNO2S — CID 114234831

IUPAC2-[2-fluoro-6-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-N-propylacetamide
SMILESCCCNC(=O)CSc1c(F)cccc1[C@@H](C)O
InChIInChI=1S/C13H18FNO2S/c1-3-7-15-12(17)8-18-13-10(9(2)16)5-4-6-11(13)14/h4-6,9,16H,3,7-8H2,1-2H3,(H,15,17)/t9-/m1/s1
InChIKeyKKKOQNNWAFQGIV-SECBINFHSA-N
MW271.36 g/mol
LogP2.50
Rot. Bonds6

About 2-[2-fluoro-6-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-N-propylacetamide

2-[2-fluoro-6-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-N-propylacetamide (PubChem CID 114234831) has the molecular formula C13H18FNO2S and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-[2-fluoro-6-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-N-propylacetamide.

Molecular Properties

Compound Name2-[2-fluoro-6-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-N-propylacetamide
PubChem CID114234831
Molecular FormulaC13H18FNO2S
Molecular Weight271.36 g/mol
Exact Mass271.10
IUPAC Name2-[2-fluoro-6-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-N-propylacetamide
SMILESCCCNC(=O)CSc1c(F)cccc1[C@@H](C)O
InChIInChI=1S/C13H18FNO2S/c1-3-7-15-12(17)8-18-13-10(9(2)16)5-4-6-11(13)14/h4-6,9,16H,3,7-8H2,1-2H3,(H,15,17)/t9-/m1/s1
InChIKeyKKKOQNNWAFQGIV-SECBINFHSA-N
XLogP2.50
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(2-fluorophenyl)ethylsulfanyl]-N-propylacetamide
CID 60541269
2-[1-(4-fluorophenyl)ethylsulfanyl]-N-propylacetamide
CID 60540976
2-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-N-propylacetamide
CID 54938683
2-[1-(2-fluorophenyl)ethylamino]-N-propylacetamide
CID 43400999
2-[2-(1-hydroxyethyl)phenoxy]-N-propylacetamide
CID 43503995
2-[2-[(1S)-1-hydroxyethyl]-N-methylanilino]-N-propylacetamide
CID 63371318
4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-methylbutanoic acid
CID 80538451
N-[(1R)-1-(2-fluorophenyl)ethyl]-2-(propylamino)acetamide
CID 81380842
3-[1-(2-fluorophenyl)propylamino]-N-propylpropanamide
CID 112631456
2-chloro-2-(2,6-difluorophenyl)-N-propylacetamide
CID 62226069
N-(2-ethyl-2-hydroxybutyl)-2-(2-fluorophenyl)sulfanylacetamide
CID 65112402
N-ethyl-2-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]sulfanylacetamide
CID 114234790

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-6-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-N-propylacetamide?
The IUPAC name of 2-[2-fluoro-6-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-N-propylacetamide (CID 114234831) is 2-[2-fluoro-6-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-N-propylacetamide.
What is the SMILES notation for 2-[2-fluoro-6-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-N-propylacetamide?
The canonical SMILES for 2-[2-fluoro-6-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-N-propylacetamide is CCCNC(=O)CSc1c(F)cccc1[C@@H](C)O.
What is the InChIKey of 2-[2-fluoro-6-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-N-propylacetamide?
The InChIKey is KKKOQNNWAFQGIV-SECBINFHSA-N. The full InChI is InChI=1S/C13H18FNO2S/c1-3-7-15-12(17)8-18-13-10(9(2)16)5-4-6-11(13)14/h4-6,9,16H,3,7-8H2,1-2H3,(H,15,17)/t9-/m1/s1.
What are the key properties of 2-[2-fluoro-6-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-N-propylacetamide?
2-[2-fluoro-6-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-N-propylacetamide has a molecular weight of 271.36 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-6-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-N-propylacetamide is sourced from PubChem (CID 114234831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).