1-amino-3-hexylsulfanyl-4-(5-iodopentylsulfanyl)pyrrolidine-2,5-dione

C15H27IN2O2S2 — CID 118198604

IUPAC1-amino-3-hexylsulfanyl-4-(5-iodopentylsulfanyl)pyrrolidine-2,5-dione
SMILESCCCCCCSC1C(=O)N(N)C(=O)C1SCCCCCI
InChIInChI=1S/C15H27IN2O2S2/c1-2-3-4-7-10-21-12-13(15(20)18(17)14(12)19)22-11-8-5-6-9-16/h12-13H,2-11,17H2,1H3
InChIKeyYHNMNQMTPIKMAX-UHFFFAOYSA-N
MW458.43 g/mol
LogP3.62
Rot. Bonds12

About 1-amino-3-hexylsulfanyl-4-(5-iodopentylsulfanyl)pyrrolidine-2,5-dione

1-amino-3-hexylsulfanyl-4-(5-iodopentylsulfanyl)pyrrolidine-2,5-dione (PubChem CID 118198604) has the molecular formula C15H27IN2O2S2 and a molecular weight of 458.43 g/mol. Its IUPAC name is 1-amino-3-hexylsulfanyl-4-(5-iodopentylsulfanyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-amino-3-hexylsulfanyl-4-(5-iodopentylsulfanyl)pyrrolidine-2,5-dione
PubChem CID118198604
Molecular FormulaC15H27IN2O2S2
Molecular Weight458.43 g/mol
Exact Mass458.06
IUPAC Name1-amino-3-hexylsulfanyl-4-(5-iodopentylsulfanyl)pyrrolidine-2,5-dione
SMILESCCCCCCSC1C(=O)N(N)C(=O)C1SCCCCCI
InChIInChI=1S/C15H27IN2O2S2/c1-2-3-4-7-10-21-12-13(15(20)18(17)14(12)19)22-11-8-5-6-9-16/h12-13H,2-11,17H2,1H3
InChIKeyYHNMNQMTPIKMAX-UHFFFAOYSA-N
XLogP3.62
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

CID 175765895
CID 175765895
1-iodotetradecane;phosphane
CID 88696051
1-iodooctane;phosphane
CID 88789975
magnesium;hydride;1-iodooctane
CID 173319827
4-heptylsulfanylcyclohexan-1-one
CID 138676567
hydroxysilane;1-iodohexane
CID 173047553
N-(4-iodobutyl)octan-1-amine
CID 106844597
1-decylsulfanylpyrrolidine-2,5-dione
CID 13352145
6-[(1S,2S)-2-heptylsulfanyl-5-oxocyclopentyl]sulfanylhexanoic acid
CID 150923477
1-iodobutane;iodomethane;tris(1-iodopentane);1-iodopropane
CID 159910263
4-hexylsulfanyl-5,5-dimethylcyclopent-2-en-1-one
CID 101345084
3-(2-aminoethylsulfanyl)-1-nonylpyrrolidine-2,5-dione
CID 512847

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-hexylsulfanyl-4-(5-iodopentylsulfanyl)pyrrolidine-2,5-dione?
The IUPAC name of 1-amino-3-hexylsulfanyl-4-(5-iodopentylsulfanyl)pyrrolidine-2,5-dione (CID 118198604) is 1-amino-3-hexylsulfanyl-4-(5-iodopentylsulfanyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-amino-3-hexylsulfanyl-4-(5-iodopentylsulfanyl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-amino-3-hexylsulfanyl-4-(5-iodopentylsulfanyl)pyrrolidine-2,5-dione is CCCCCCSC1C(=O)N(N)C(=O)C1SCCCCCI.
What is the InChIKey of 1-amino-3-hexylsulfanyl-4-(5-iodopentylsulfanyl)pyrrolidine-2,5-dione?
The InChIKey is YHNMNQMTPIKMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27IN2O2S2/c1-2-3-4-7-10-21-12-13(15(20)18(17)14(12)19)22-11-8-5-6-9-16/h12-13H,2-11,17H2,1H3.
What are the key properties of 1-amino-3-hexylsulfanyl-4-(5-iodopentylsulfanyl)pyrrolidine-2,5-dione?
1-amino-3-hexylsulfanyl-4-(5-iodopentylsulfanyl)pyrrolidine-2,5-dione has a molecular weight of 458.43 g/mol, XLogP of 3.62, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-hexylsulfanyl-4-(5-iodopentylsulfanyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 118198604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).