S-[1-(5-chloro-2-methoxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate

C14H16ClNO3S — CID 168705462

IUPACS-[1-(5-chloro-2-methoxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCOc1cc(C)c(Cl)cc1N1CC(SC(C)=O)CC1=O
InChIInChI=1S/C14H16ClNO3S/c1-8-4-13(19-3)12(6-11(8)15)16-7-10(5-14(16)18)20-9(2)17/h4,6,10H,5,7H2,1-3H3
InChIKeyHZRQTPFTCKYJPO-UHFFFAOYSA-N
MW313.81 g/mol
LogP3.04
Rot. Bonds3

About S-[1-(5-chloro-2-methoxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-(5-chloro-2-methoxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168705462) has the molecular formula C14H16ClNO3S and a molecular weight of 313.81 g/mol. Its IUPAC name is S-[1-(5-chloro-2-methoxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(5-chloro-2-methoxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168705462
Molecular FormulaC14H16ClNO3S
Molecular Weight313.81 g/mol
Exact Mass313.05
IUPAC NameS-[1-(5-chloro-2-methoxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCOc1cc(C)c(Cl)cc1N1CC(SC(C)=O)CC1=O
InChIInChI=1S/C14H16ClNO3S/c1-8-4-13(19-3)12(6-11(8)15)16-7-10(5-14(16)18)20-9(2)17/h4,6,10H,5,7H2,1-3H3
InChIKeyHZRQTPFTCKYJPO-UHFFFAOYSA-N
XLogP3.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 53.04
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-[1-(5-iodo-2-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705267
S-[1-(4-bromo-5-fluoro-2-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705190
S-[1-(2-chloro-4-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705228
1-(5-chloro-2-methoxy-4-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501063
4-(aminomethyl)-1-(5-chloro-2-methoxy-4-methylphenyl)pyrrolidin-2-one
CID 83556585
S-[1-(2-chloro-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706787
[1-(5-chloro-2-methoxy-4-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673268
S-[[1-(5-chloro-4-methoxy-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667023
S-[1-(2-amino-3,5-dichlorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707102
S-[1-(2-fluoro-3-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705286
S-[1-(3-bromo-4-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705268
S-[1-(4-hydroxy-2,5-dimethylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705721

Frequently Asked Questions

What is the IUPAC name of S-[1-(5-chloro-2-methoxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(5-chloro-2-methoxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168705462) is S-[1-(5-chloro-2-methoxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(5-chloro-2-methoxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(5-chloro-2-methoxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate is COc1cc(C)c(Cl)cc1N1CC(SC(C)=O)CC1=O.
What is the InChIKey of S-[1-(5-chloro-2-methoxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is HZRQTPFTCKYJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3S/c1-8-4-13(19-3)12(6-11(8)15)16-7-10(5-14(16)18)20-9(2)17/h4,6,10H,5,7H2,1-3H3.
What are the key properties of S-[1-(5-chloro-2-methoxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(5-chloro-2-methoxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 313.81 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(5-chloro-2-methoxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168705462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).