(3S,5R)-3,5-dimethyl-1-[4-oxo-5-(2-oxobutylsulfanyl)pentyl]piperidine-2,6-dione

C16H25NO4S — CID 167666974

IUPAC(3S,5R)-3,5-dimethyl-1-[4-oxo-5-(2-oxobutylsulfanyl)pentyl]piperidine-2,6-dione
SMILESCCC(=O)CSCC(=O)CCCN1C(=O)[C@H](C)C[C@H](C)C1=O
InChIInChI=1S/C16H25NO4S/c1-4-13(18)9-22-10-14(19)6-5-7-17-15(20)11(2)8-12(3)16(17)21/h11-12H,4-10H2,1-3H3/t11-,12+
InChIKeySUAXHCOKHZBRFB-TXEJJXNPSA-N
MW327.45 g/mol
LogP2.08
Rot. Bonds9

About (3S,5R)-3,5-dimethyl-1-[4-oxo-5-(2-oxobutylsulfanyl)pentyl]piperidine-2,6-dione

(3S,5R)-3,5-dimethyl-1-[4-oxo-5-(2-oxobutylsulfanyl)pentyl]piperidine-2,6-dione (PubChem CID 167666974) has the molecular formula C16H25NO4S and a molecular weight of 327.45 g/mol. Its IUPAC name is (3S,5R)-3,5-dimethyl-1-[4-oxo-5-(2-oxobutylsulfanyl)pentyl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S,5R)-3,5-dimethyl-1-[4-oxo-5-(2-oxobutylsulfanyl)pentyl]piperidine-2,6-dione
PubChem CID167666974
Molecular FormulaC16H25NO4S
Molecular Weight327.45 g/mol
Exact Mass327.15
IUPAC Name(3S,5R)-3,5-dimethyl-1-[4-oxo-5-(2-oxobutylsulfanyl)pentyl]piperidine-2,6-dione
SMILESCCC(=O)CSCC(=O)CCCN1C(=O)[C@H](C)C[C@H](C)C1=O
InChIInChI=1S/C16H25NO4S/c1-4-13(18)9-22-10-14(19)6-5-7-17-15(20)11(2)8-12(3)16(17)21/h11-12H,4-10H2,1-3H3/t11-,12+
InChIKeySUAXHCOKHZBRFB-TXEJJXNPSA-N
XLogP2.08
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3,5-dimethyl-1-[4-oxo-5-(2-oxobutylsulfanyl)pentyl]piperidine-2,6-dione?
The IUPAC name of (3S,5R)-3,5-dimethyl-1-[4-oxo-5-(2-oxobutylsulfanyl)pentyl]piperidine-2,6-dione (CID 167666974) is (3S,5R)-3,5-dimethyl-1-[4-oxo-5-(2-oxobutylsulfanyl)pentyl]piperidine-2,6-dione.
What is the SMILES notation for (3S,5R)-3,5-dimethyl-1-[4-oxo-5-(2-oxobutylsulfanyl)pentyl]piperidine-2,6-dione?
The canonical SMILES for (3S,5R)-3,5-dimethyl-1-[4-oxo-5-(2-oxobutylsulfanyl)pentyl]piperidine-2,6-dione is CCC(=O)CSCC(=O)CCCN1C(=O)[C@H](C)C[C@H](C)C1=O.
What is the InChIKey of (3S,5R)-3,5-dimethyl-1-[4-oxo-5-(2-oxobutylsulfanyl)pentyl]piperidine-2,6-dione?
The InChIKey is SUAXHCOKHZBRFB-TXEJJXNPSA-N. The full InChI is InChI=1S/C16H25NO4S/c1-4-13(18)9-22-10-14(19)6-5-7-17-15(20)11(2)8-12(3)16(17)21/h11-12H,4-10H2,1-3H3/t11-,12+.
What are the key properties of (3S,5R)-3,5-dimethyl-1-[4-oxo-5-(2-oxobutylsulfanyl)pentyl]piperidine-2,6-dione?
(3S,5R)-3,5-dimethyl-1-[4-oxo-5-(2-oxobutylsulfanyl)pentyl]piperidine-2,6-dione has a molecular weight of 327.45 g/mol, XLogP of 2.08, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3,5-dimethyl-1-[4-oxo-5-(2-oxobutylsulfanyl)pentyl]piperidine-2,6-dione is sourced from PubChem (CID 167666974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).