S-[[1-[2-(hydroxymethyl)-4-nitrophenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C14H16N2O5S — CID 168668132

IUPACS-[[1-[2-(hydroxymethyl)-4-nitrophenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2ccc([N+](=O)[O-])cc2CO)C1
InChIInChI=1S/C14H16N2O5S/c1-9(18)22-8-10-4-14(19)15(6-10)13-3-2-12(16(20)21)5-11(13)7-17/h2-3,5,10,17H,4,6-8H2,1H3
InChIKeyILXNXPYMGDPRBH-UHFFFAOYSA-N
MW324.36 g/mol
LogP1.72
Rot. Bonds5

About S-[[1-[2-(hydroxymethyl)-4-nitrophenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-[2-(hydroxymethyl)-4-nitrophenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168668132) has the molecular formula C14H16N2O5S and a molecular weight of 324.36 g/mol. Its IUPAC name is S-[[1-[2-(hydroxymethyl)-4-nitrophenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-[2-(hydroxymethyl)-4-nitrophenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168668132
Molecular FormulaC14H16N2O5S
Molecular Weight324.36 g/mol
Exact Mass324.08
IUPAC NameS-[[1-[2-(hydroxymethyl)-4-nitrophenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2ccc([N+](=O)[O-])cc2CO)C1
InChIInChI=1S/C14H16N2O5S/c1-9(18)22-8-10-4-14(19)15(6-10)13-3-2-12(16(20)21)5-11(13)7-17/h2-3,5,10,17H,4,6-8H2,1H3
InChIKeyILXNXPYMGDPRBH-UHFFFAOYSA-N
XLogP1.72
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[[1-(4-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168669044
S-[[1-(2,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668360
1-(2-fluoro-4-nitrophenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663711
[1-[2-(hydroxymethyl)-5-nitrophenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682911
S-[[1-(4-chloro-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668202
S-[[1-(4-bromo-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667058
S-[[1-(5-fluoro-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668104
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-iodobenzoic acid
CID 168668381
S-[[1-(4-bromo-5-methoxy-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666801
S-[[1-[2-(hydroxymethyl)-6-methylphenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667352
S-[[1-(5-tert-butyl-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666276
4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoic acid
CID 168668349

Frequently Asked Questions

What is the IUPAC name of S-[[1-[2-(hydroxymethyl)-4-nitrophenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-[2-(hydroxymethyl)-4-nitrophenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168668132) is S-[[1-[2-(hydroxymethyl)-4-nitrophenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-[2-(hydroxymethyl)-4-nitrophenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-[2-(hydroxymethyl)-4-nitrophenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(c2ccc([N+](=O)[O-])cc2CO)C1.
What is the InChIKey of S-[[1-[2-(hydroxymethyl)-4-nitrophenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is ILXNXPYMGDPRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5S/c1-9(18)22-8-10-4-14(19)15(6-10)13-3-2-12(16(20)21)5-11(13)7-17/h2-3,5,10,17H,4,6-8H2,1H3.
What are the key properties of S-[[1-[2-(hydroxymethyl)-4-nitrophenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-[2-(hydroxymethyl)-4-nitrophenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 324.36 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-[2-(hydroxymethyl)-4-nitrophenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168668132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).