4-[1-[(4-formylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanamide

C16H24N2O4S — CID 89278986

IUPAC4-[1-[(4-formylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanamide
SMILESNC(=O)CCCSC1CC(=O)N(CC2CCC(C=O)CC2)C1=O
InChIInChI=1S/C16H24N2O4S/c17-14(20)2-1-7-23-13-8-15(21)18(16(13)22)9-11-3-5-12(10-19)6-4-11/h10-13H,1-9H2,(H2,17,20)
InChIKeyBNFDSGNTQFFCNU-UHFFFAOYSA-N
MW340.45 g/mol
LogP1.12
Rot. Bonds8

About 4-[1-[(4-formylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanamide

4-[1-[(4-formylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanamide (PubChem CID 89278986) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is 4-[1-[(4-formylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanamide.

Molecular Properties

Compound Name4-[1-[(4-formylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanamide
PubChem CID89278986
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Name4-[1-[(4-formylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanamide
SMILESNC(=O)CCCSC1CC(=O)N(CC2CCC(C=O)CC2)C1=O
InChIInChI=1S/C16H24N2O4S/c17-14(20)2-1-7-23-13-8-15(21)18(16(13)22)9-11-3-5-12(10-19)6-4-11/h10-13H,1-9H2,(H2,17,20)
InChIKeyBNFDSGNTQFFCNU-UHFFFAOYSA-N
XLogP1.12
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 51.12
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-formylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanamide?
The IUPAC name of 4-[1-[(4-formylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanamide (CID 89278986) is 4-[1-[(4-formylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanamide.
What is the SMILES notation for 4-[1-[(4-formylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanamide?
The canonical SMILES for 4-[1-[(4-formylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanamide is NC(=O)CCCSC1CC(=O)N(CC2CCC(C=O)CC2)C1=O.
What is the InChIKey of 4-[1-[(4-formylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanamide?
The InChIKey is BNFDSGNTQFFCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S/c17-14(20)2-1-7-23-13-8-15(21)18(16(13)22)9-11-3-5-12(10-19)6-4-11/h10-13H,1-9H2,(H2,17,20).
What are the key properties of 4-[1-[(4-formylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanamide?
4-[1-[(4-formylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanamide has a molecular weight of 340.45 g/mol, XLogP of 1.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-formylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanamide is sourced from PubChem (CID 89278986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).