2-[5-(dithiolan-3-yl)pentanoylamino]-3-methoxy-3-oxopropane-1-thiolate;iridium

C12H20IrNO3S3- — CID 156715170

IUPAC2-[5-(dithiolan-3-yl)pentanoylamino]-3-methoxy-3-oxopropane-1-thiolate;iridium
SMILESCOC(=O)C(C[S-])NC(=O)CCCCC1CCSS1.[Ir]
InChIInChI=1S/C12H21NO3S3.Ir/c1-16-12(15)10(8-17)13-11(14)5-3-2-4-9-6-7-18-19-9;/h9-10,17H,2-8H2,1H3,(H,13,14);/p-1
InChIKeyUNIQZYFKBASONI-UHFFFAOYSA-M
MW514.71 g/mol
LogP1.90
Rot. Bonds8

About 2-[5-(dithiolan-3-yl)pentanoylamino]-3-methoxy-3-oxopropane-1-thiolate;iridium

2-[5-(dithiolan-3-yl)pentanoylamino]-3-methoxy-3-oxopropane-1-thiolate;iridium (PubChem CID 156715170) has the molecular formula C12H20IrNO3S3- and a molecular weight of 514.71 g/mol. Its IUPAC name is 2-[5-(dithiolan-3-yl)pentanoylamino]-3-methoxy-3-oxopropane-1-thiolate;iridium.

Molecular Properties

Compound Name2-[5-(dithiolan-3-yl)pentanoylamino]-3-methoxy-3-oxopropane-1-thiolate;iridium
PubChem CID156715170
Molecular FormulaC12H20IrNO3S3-
Molecular Weight514.71 g/mol
Exact Mass515.02
IUPAC Name2-[5-(dithiolan-3-yl)pentanoylamino]-3-methoxy-3-oxopropane-1-thiolate;iridium
SMILESCOC(=O)C(C[S-])NC(=O)CCCCC1CCSS1.[Ir]
InChIInChI=1S/C12H21NO3S3.Ir/c1-16-12(15)10(8-17)13-11(14)5-3-2-4-9-6-7-18-19-9;/h9-10,17H,2-8H2,1H3,(H,13,14);/p-1
InChIKeyUNIQZYFKBASONI-UHFFFAOYSA-M
XLogP1.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.71
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylsulfanylbutanoic acid
CID 101071287
methyl (2S)-2-[5-[(3R)-dithiolan-3-yl]pentanoyl-methylamino]propanoate
CID 146597355
5-(dithiolan-3-yl)-N-iodopentanamide
CID 90260241
4-[5-(dithiolan-3-yl)pentanoylamino]-7-methyl-5,8-dioxononanoic acid
CID 76762473
5-[(3R)-dithiolan-3-yl]-N-(2-hydroxyethoxy)pentanamide
CID 171562314
(3S)-N-[2-(2-aminoethoxy)ethyl]-3,7-bis[5-(dithiolan-3-yl)pentanoylamino]-4-oxoheptanamide
CID 161304844
5-[(3R)-dithiolan-3-yl]-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 99737286
2-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]propanoyl]amino]pentanedioic acid
CID 130277525
8-(dithiolan-3-yl)-3-methyloct-1-en-4-one
CID 142307959
dimethoxymethane;5-(dithiolan-3-yl)-N-(3-sulfanylpropyl)pentanamide;ethane;methoxymethane
CID 142801156
2-hydroxypropyl 5-(dithiolan-3-yl)pentanoate
CID 168800404
5-(dithiolan-3-yl)-N-[4-(propanoylamino)phenyl]pentanamide
CID 55847390

Frequently Asked Questions

What is the IUPAC name of 2-[5-(dithiolan-3-yl)pentanoylamino]-3-methoxy-3-oxopropane-1-thiolate;iridium?
The IUPAC name of 2-[5-(dithiolan-3-yl)pentanoylamino]-3-methoxy-3-oxopropane-1-thiolate;iridium (CID 156715170) is 2-[5-(dithiolan-3-yl)pentanoylamino]-3-methoxy-3-oxopropane-1-thiolate;iridium.
What is the SMILES notation for 2-[5-(dithiolan-3-yl)pentanoylamino]-3-methoxy-3-oxopropane-1-thiolate;iridium?
The canonical SMILES for 2-[5-(dithiolan-3-yl)pentanoylamino]-3-methoxy-3-oxopropane-1-thiolate;iridium is COC(=O)C(C[S-])NC(=O)CCCCC1CCSS1.[Ir].
What is the InChIKey of 2-[5-(dithiolan-3-yl)pentanoylamino]-3-methoxy-3-oxopropane-1-thiolate;iridium?
The InChIKey is UNIQZYFKBASONI-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H21NO3S3.Ir/c1-16-12(15)10(8-17)13-11(14)5-3-2-4-9-6-7-18-19-9;/h9-10,17H,2-8H2,1H3,(H,13,14);/p-1.
What are the key properties of 2-[5-(dithiolan-3-yl)pentanoylamino]-3-methoxy-3-oxopropane-1-thiolate;iridium?
2-[5-(dithiolan-3-yl)pentanoylamino]-3-methoxy-3-oxopropane-1-thiolate;iridium has a molecular weight of 514.71 g/mol, XLogP of 1.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(dithiolan-3-yl)pentanoylamino]-3-methoxy-3-oxopropane-1-thiolate;iridium is sourced from PubChem (CID 156715170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).