3-[5-hydroxy-2-oxo-3-(3-oxopropylsulfanyl)pyrrolidin-1-yl]propanal

C10H15NO4S — CID 89131578

IUPAC3-[5-hydroxy-2-oxo-3-(3-oxopropylsulfanyl)pyrrolidin-1-yl]propanal
SMILESO=CCCSC1CC(O)N(CCC=O)C1=O
InChIInChI=1S/C10H15NO4S/c12-4-1-3-11-9(14)7-8(10(11)15)16-6-2-5-13/h4-5,8-9,14H,1-3,6-7H2
InChIKeyIBLPLDUCRBVCNL-UHFFFAOYSA-N
MW245.30 g/mol
LogP-0.18
Rot. Bonds7

About 3-[5-hydroxy-2-oxo-3-(3-oxopropylsulfanyl)pyrrolidin-1-yl]propanal

3-[5-hydroxy-2-oxo-3-(3-oxopropylsulfanyl)pyrrolidin-1-yl]propanal (PubChem CID 89131578) has the molecular formula C10H15NO4S and a molecular weight of 245.30 g/mol. Its IUPAC name is 3-[5-hydroxy-2-oxo-3-(3-oxopropylsulfanyl)pyrrolidin-1-yl]propanal.

Molecular Properties

Compound Name3-[5-hydroxy-2-oxo-3-(3-oxopropylsulfanyl)pyrrolidin-1-yl]propanal
PubChem CID89131578
Molecular FormulaC10H15NO4S
Molecular Weight245.30 g/mol
Exact Mass245.07
IUPAC Name3-[5-hydroxy-2-oxo-3-(3-oxopropylsulfanyl)pyrrolidin-1-yl]propanal
SMILESO=CCCSC1CC(O)N(CCC=O)C1=O
InChIInChI=1S/C10H15NO4S/c12-4-1-3-11-9(14)7-8(10(11)15)16-6-2-5-13/h4-5,8-9,14H,1-3,6-7H2
InChIKeyIBLPLDUCRBVCNL-UHFFFAOYSA-N
XLogP-0.18
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2-Hydroxyethyl)-2,2,3-trimethyl-1,3-thiazolidin-4-one
CID 59555087
3-[2-Oxo-3-(3-oxopropylsulfanyl)pyrrolidin-1-yl]propanal
CID 89131549
3-(3-Ethylsulfanyl-5-hydroxy-2-oxopyrrolidin-1-yl)propanal
CID 89159277
3-[2-hydroxy-5-oxo-1-(3-oxopropyl)pyrrolidin-3-yl]sulfanyl-N-pentylpropanamide
CID 89260927
5-Hydroxy-1-methyl-3-methylsulfanylpyrrolidin-2-one
CID 90951216
3-Ethylsulfanyl-5-hydroxy-1-methylpyrrolidin-2-one
CID 91327801
1-Tert-butyl-4-tert-butylsulfanyl-5-hydroxypyrrolidin-2-one
CID 122607173
4-Tert-butylsulfanyl-5-hydroxy-1-methylpyrrolidin-2-one
CID 122609163
5-Hydroxy-1,1-dimethyl-3-methylsulfanylpyrrolidin-1-ium-2-one
CID 123795324
4-Butan-2-ylsulfanyl-5-hydroxy-1-methylpyrrolidin-2-one
CID 123797907
5-Hydroxy-1-propan-2-yl-3-propan-2-ylsulfanylpyrrolidin-2-one
CID 126671046
5-Hydroxy-1-methyl-4-methylsulfanylpyrrolidin-2-one
CID 126719174

Frequently Asked Questions

What is the IUPAC name of 3-[5-hydroxy-2-oxo-3-(3-oxopropylsulfanyl)pyrrolidin-1-yl]propanal?
The IUPAC name of 3-[5-hydroxy-2-oxo-3-(3-oxopropylsulfanyl)pyrrolidin-1-yl]propanal (CID 89131578) is 3-[5-hydroxy-2-oxo-3-(3-oxopropylsulfanyl)pyrrolidin-1-yl]propanal.
What is the SMILES notation for 3-[5-hydroxy-2-oxo-3-(3-oxopropylsulfanyl)pyrrolidin-1-yl]propanal?
The canonical SMILES for 3-[5-hydroxy-2-oxo-3-(3-oxopropylsulfanyl)pyrrolidin-1-yl]propanal is O=CCCSC1CC(O)N(CCC=O)C1=O.
What is the InChIKey of 3-[5-hydroxy-2-oxo-3-(3-oxopropylsulfanyl)pyrrolidin-1-yl]propanal?
The InChIKey is IBLPLDUCRBVCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4S/c12-4-1-3-11-9(14)7-8(10(11)15)16-6-2-5-13/h4-5,8-9,14H,1-3,6-7H2.
What are the key properties of 3-[5-hydroxy-2-oxo-3-(3-oxopropylsulfanyl)pyrrolidin-1-yl]propanal?
3-[5-hydroxy-2-oxo-3-(3-oxopropylsulfanyl)pyrrolidin-1-yl]propanal has a molecular weight of 245.30 g/mol, XLogP of -0.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-hydroxy-2-oxo-3-(3-oxopropylsulfanyl)pyrrolidin-1-yl]propanal is sourced from PubChem (CID 89131578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).