4-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2,4-dimethylpentanal

C20H31NO4S — CID 130476732

IUPAC4-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2,4-dimethylpentanal
SMILESCC(=O)C1CCC(CN2C(=O)CC(SC(C)(C)CC(C)C=O)C2=O)CC1
InChIInChI=1S/C20H31NO4S/c1-13(12-22)10-20(3,4)26-17-9-18(24)21(19(17)25)11-15-5-7-16(8-6-15)14(2)23/h12-13,15-17H,5-11H2,1-4H3
InChIKeyYDFUEFNTHKLMKT-UHFFFAOYSA-N
MW381.54 g/mol
LogP3.25
Rot. Bonds8

About 4-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2,4-dimethylpentanal

4-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2,4-dimethylpentanal (PubChem CID 130476732) has the molecular formula C20H31NO4S and a molecular weight of 381.54 g/mol. Its IUPAC name is 4-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2,4-dimethylpentanal.

Molecular Properties

Compound Name4-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2,4-dimethylpentanal
PubChem CID130476732
Molecular FormulaC20H31NO4S
Molecular Weight381.54 g/mol
Exact Mass381.20
IUPAC Name4-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2,4-dimethylpentanal
SMILESCC(=O)C1CCC(CN2C(=O)CC(SC(C)(C)CC(C)C=O)C2=O)CC1
InChIInChI=1S/C20H31NO4S/c1-13(12-22)10-20(3,4)26-17-9-18(24)21(19(17)25)11-15-5-7-16(8-6-15)14(2)23/h12-13,15-17H,5-11H2,1-4H3
InChIKeyYDFUEFNTHKLMKT-UHFFFAOYSA-N
XLogP3.25
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2,4-dimethylpentanal?
The IUPAC name of 4-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2,4-dimethylpentanal (CID 130476732) is 4-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2,4-dimethylpentanal.
What is the SMILES notation for 4-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2,4-dimethylpentanal?
The canonical SMILES for 4-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2,4-dimethylpentanal is CC(=O)C1CCC(CN2C(=O)CC(SC(C)(C)CC(C)C=O)C2=O)CC1.
What is the InChIKey of 4-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2,4-dimethylpentanal?
The InChIKey is YDFUEFNTHKLMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO4S/c1-13(12-22)10-20(3,4)26-17-9-18(24)21(19(17)25)11-15-5-7-16(8-6-15)14(2)23/h12-13,15-17H,5-11H2,1-4H3.
What are the key properties of 4-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2,4-dimethylpentanal?
4-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2,4-dimethylpentanal has a molecular weight of 381.54 g/mol, XLogP of 3.25, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2,4-dimethylpentanal is sourced from PubChem (CID 130476732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).