ethyl 2-[4-fluoro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate

C14H20FNO2S — CID 63807861

IUPACethyl 2-[4-fluoro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate
SMILESCCOC(=O)CSc1ccc(F)cc1CNC(C)C
InChIInChI=1S/C14H20FNO2S/c1-4-18-14(17)9-19-13-6-5-12(15)7-11(13)8-16-10(2)3/h5-7,10,16H,4,8-9H2,1-3H3
InChIKeyDBAYJWBAYCYLDF-UHFFFAOYSA-N
MW285.38 g/mol
LogP2.98
Rot. Bonds7

About ethyl 2-[4-fluoro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate

ethyl 2-[4-fluoro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate (PubChem CID 63807861) has the molecular formula C14H20FNO2S and a molecular weight of 285.38 g/mol. Its IUPAC name is ethyl 2-[4-fluoro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[4-fluoro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate
PubChem CID63807861
Molecular FormulaC14H20FNO2S
Molecular Weight285.38 g/mol
Exact Mass285.12
IUPAC Nameethyl 2-[4-fluoro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate
SMILESCCOC(=O)CSc1ccc(F)cc1CNC(C)C
InChIInChI=1S/C14H20FNO2S/c1-4-18-14(17)9-19-13-6-5-12(15)7-11(13)8-16-10(2)3/h5-7,10,16H,4,8-9H2,1-3H3
InChIKeyDBAYJWBAYCYLDF-UHFFFAOYSA-N
XLogP2.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-fluoro-2-(2-methylbutylsulfanyl)phenyl]methyl]propan-2-amine
CID 107761647
tert-butyl 2-[2-(ethylaminomethyl)-4-fluorophenyl]sulfanylacetate
CID 116687775
ethyl 2-(2-ethyl-4-hydroxyphenyl)sulfanylacetate
CID 59732666
tert-butyl 2-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate
CID 114865294
2-[4-bromo-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetamide
CID 114231437
ethyl 2-(2-ethylphenyl)sulfanylacetate
CID 86276480
ethyl 4-[[2-(2-amino-4-fluorophenyl)sulfanylacetyl]amino]butanoate
CID 43303930
N-[[5-fluoro-2-(2-methoxyphenyl)sulfanylphenyl]methyl]propan-2-amine
CID 63814518
ethyl 2-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylacetate
CID 114864394
ethyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]propanoate
CID 81348224
ethyl N-[2-(2,4-difluorophenyl)sulfanylacetyl]carbamate
CID 8837223
ethyl 2-[2-(propylaminomethyl)phenyl]sulfanylacetate
CID 63807506

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-fluoro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate?
The IUPAC name of ethyl 2-[4-fluoro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate (CID 63807861) is ethyl 2-[4-fluoro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[4-fluoro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[4-fluoro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate is CCOC(=O)CSc1ccc(F)cc1CNC(C)C.
What is the InChIKey of ethyl 2-[4-fluoro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate?
The InChIKey is DBAYJWBAYCYLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2S/c1-4-18-14(17)9-19-13-6-5-12(15)7-11(13)8-16-10(2)3/h5-7,10,16H,4,8-9H2,1-3H3.
What are the key properties of ethyl 2-[4-fluoro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate?
ethyl 2-[4-fluoro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate has a molecular weight of 285.38 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-fluoro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate is sourced from PubChem (CID 63807861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).