ethyl 4-(4-fluorophenyl)sulfanyl-3-hydroxybutanoate

C12H15FO3S — CID 82775915

IUPACethyl 4-(4-fluorophenyl)sulfanyl-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)CSc1ccc(F)cc1
InChIInChI=1S/C12H15FO3S/c1-2-16-12(15)7-10(14)8-17-11-5-3-9(13)4-6-11/h3-6,10,14H,2,7-8H2,1H3
InChIKeyNJWSBHHIAYETDC-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.23
Rot. Bonds6

About ethyl 4-(4-fluorophenyl)sulfanyl-3-hydroxybutanoate

ethyl 4-(4-fluorophenyl)sulfanyl-3-hydroxybutanoate (PubChem CID 82775915) has the molecular formula C12H15FO3S and a molecular weight of 258.31 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)sulfanyl-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)sulfanyl-3-hydroxybutanoate
PubChem CID82775915
Molecular FormulaC12H15FO3S
Molecular Weight258.31 g/mol
Exact Mass258.07
IUPAC Nameethyl 4-(4-fluorophenyl)sulfanyl-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)CSc1ccc(F)cc1
InChIInChI=1S/C12H15FO3S/c1-2-16-12(15)7-10(14)8-17-11-5-3-9(13)4-6-11/h3-6,10,14H,2,7-8H2,1H3
InChIKeyNJWSBHHIAYETDC-UHFFFAOYSA-N
XLogP2.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(4-aminophenyl)sulfanyl-3-hydroxybutanoate
CID 82776433
ethyl 3,3-bis(4-fluorophenyl)propanoate
CID 23522917
ethyl 7-[[5-(4-fluorophenyl)sulfanyl-4-hydroxypentyl]-methylsulfonylamino]heptanoate
CID 21401619
ethyl (3S)-3-amino-3-(4-fluorophenyl)propanoate
CID 723060
ethyl 7-[(3Z)-2-[4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoate
CID 22970251
1-(4-fluorophenyl)sulfanylheptan-2-ol
CID 66070965
1-(4-fluorophenyl)sulfanyl-3-(2-methoxyethoxy)propan-2-ol
CID 106992365
ethyl (3R)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473012
ethyl (3S)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473011
[(1S)-3-ethoxy-1-(4-fluorophenyl)-3-oxopropyl] butanoate
CID 11437511
ethyl N-[2-(4-fluorophenyl)sulfanylacetyl]carbamate
CID 2635095
ethyl (3R)-3-(4-fluorophenyl)-4-nitrobutanoate
CID 124563659

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)sulfanyl-3-hydroxybutanoate?
The IUPAC name of ethyl 4-(4-fluorophenyl)sulfanyl-3-hydroxybutanoate (CID 82775915) is ethyl 4-(4-fluorophenyl)sulfanyl-3-hydroxybutanoate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)sulfanyl-3-hydroxybutanoate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)sulfanyl-3-hydroxybutanoate is CCOC(=O)CC(O)CSc1ccc(F)cc1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)sulfanyl-3-hydroxybutanoate?
The InChIKey is NJWSBHHIAYETDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3S/c1-2-16-12(15)7-10(14)8-17-11-5-3-9(13)4-6-11/h3-6,10,14H,2,7-8H2,1H3.
What are the key properties of ethyl 4-(4-fluorophenyl)sulfanyl-3-hydroxybutanoate?
ethyl 4-(4-fluorophenyl)sulfanyl-3-hydroxybutanoate has a molecular weight of 258.31 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)sulfanyl-3-hydroxybutanoate is sourced from PubChem (CID 82775915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).