S-[(3R)-1-[[4-(4-bromophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate

C19H18BrNO3S — CID 22093174

IUPACS-[(3R)-1-[[4-(4-bromophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)S[C@@H]1CC(=O)N(Cc2ccc(Oc3ccc(Br)cc3)cc2)C1
InChIInChI=1S/C19H18BrNO3S/c1-13(22)25-18-10-19(23)21(12-18)11-14-2-6-16(7-3-14)24-17-8-4-15(20)5-9-17/h2-9,18H,10-12H2,1H3/t18-/m1/s1
InChIKeyVYWRZAIYLFLKGW-GOSISDBHSA-N
MW420.33 g/mol
LogP4.62
Rot. Bonds5

About S-[(3R)-1-[[4-(4-bromophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate

S-[(3R)-1-[[4-(4-bromophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 22093174) has the molecular formula C19H18BrNO3S and a molecular weight of 420.33 g/mol. Its IUPAC name is S-[(3R)-1-[[4-(4-bromophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[(3R)-1-[[4-(4-bromophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID22093174
Molecular FormulaC19H18BrNO3S
Molecular Weight420.33 g/mol
Exact Mass419.02
IUPAC NameS-[(3R)-1-[[4-(4-bromophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)S[C@@H]1CC(=O)N(Cc2ccc(Oc3ccc(Br)cc3)cc2)C1
InChIInChI=1S/C19H18BrNO3S/c1-13(22)25-18-10-19(23)21(12-18)11-14-2-6-16(7-3-14)24-17-8-4-15(20)5-9-17/h2-9,18H,10-12H2,1H3/t18-/m1/s1
InChIKeyVYWRZAIYLFLKGW-GOSISDBHSA-N
XLogP4.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[(3S)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 22093178
S-[1-[[4-(4-nitrophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 22292855
S-[(3R)-5-oxo-1-[(6-phenoxy-3-pyridinyl)methyl]pyrrolidin-3-yl] ethanethioate
CID 87950735
S-[1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705314
S-[1-[(2-bromophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706174
S-[1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706148
S-[1-[(3-aminophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706232
N-[4-[4-[(4-hydroxy-2-oxopyrrolidin-1-yl)methyl]phenoxy]phenyl]acetamide
CID 22293118
S-[1-(3H-benzimidazol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706151
S-[1-(2-naphthalen-2-ylethyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706074
S-[1-[2-(2-bromophenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706051
S-[1-[(5-fluoro-2-methylphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705499

Frequently Asked Questions

What is the IUPAC name of S-[(3R)-1-[[4-(4-bromophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[(3R)-1-[[4-(4-bromophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate (CID 22093174) is S-[(3R)-1-[[4-(4-bromophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[(3R)-1-[[4-(4-bromophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[(3R)-1-[[4-(4-bromophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)S[C@@H]1CC(=O)N(Cc2ccc(Oc3ccc(Br)cc3)cc2)C1.
What is the InChIKey of S-[(3R)-1-[[4-(4-bromophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is VYWRZAIYLFLKGW-GOSISDBHSA-N. The full InChI is InChI=1S/C19H18BrNO3S/c1-13(22)25-18-10-19(23)21(12-18)11-14-2-6-16(7-3-14)24-17-8-4-15(20)5-9-17/h2-9,18H,10-12H2,1H3/t18-/m1/s1.
What are the key properties of S-[(3R)-1-[[4-(4-bromophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate?
S-[(3R)-1-[[4-(4-bromophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 420.33 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3R)-1-[[4-(4-bromophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 22093174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).