(4-methoxy-2-methoxycarbonyl-4-oxobutanethioyl)-di(propan-2-yl)-sulfanylazanium

C13H24NO4S2+ — CID 22165280

IUPAC(4-methoxy-2-methoxycarbonyl-4-oxobutanethioyl)-di(propan-2-yl)-sulfanylazanium
SMILESCOC(=O)CC(C(=O)OC)C(=S)[N+](S)(C(C)C)C(C)C
InChIInChI=1S/C13H24NO4S2/c1-8(2)14(20,9(3)4)12(19)10(13(16)18-6)7-11(15)17-5/h8-10,20H,7H2,1-6H3/q+1
InChIKeyGTDQGWSFJROFTR-UHFFFAOYSA-N
MW322.47 g/mol
LogP2.14
Rot. Bonds6

About (4-methoxy-2-methoxycarbonyl-4-oxobutanethioyl)-di(propan-2-yl)-sulfanylazanium

(4-methoxy-2-methoxycarbonyl-4-oxobutanethioyl)-di(propan-2-yl)-sulfanylazanium (PubChem CID 22165280) has the molecular formula C13H24NO4S2+ and a molecular weight of 322.47 g/mol. Its IUPAC name is (4-methoxy-2-methoxycarbonyl-4-oxobutanethioyl)-di(propan-2-yl)-sulfanylazanium.

Molecular Properties

Compound Name(4-methoxy-2-methoxycarbonyl-4-oxobutanethioyl)-di(propan-2-yl)-sulfanylazanium
PubChem CID22165280
Molecular FormulaC13H24NO4S2+
Molecular Weight322.47 g/mol
Exact Mass322.11
IUPAC Name(4-methoxy-2-methoxycarbonyl-4-oxobutanethioyl)-di(propan-2-yl)-sulfanylazanium
SMILESCOC(=O)CC(C(=O)OC)C(=S)[N+](S)(C(C)C)C(C)C
InChIInChI=1S/C13H24NO4S2/c1-8(2)14(20,9(3)4)12(19)10(13(16)18-6)7-11(15)17-5/h8-10,20H,7H2,1-6H3/q+1
InChIKeyGTDQGWSFJROFTR-UHFFFAOYSA-N
XLogP2.14
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-(2-methylpropanoyl)butanedioate
CID 45382056
dimethyl 2-[propyl(sulfanyl)carbamothioyl]butanedioate
CID 22165324
dimethyl 2-[2-ethoxyethyl(sulfanyl)carbamothioyl]butanedioate
CID 22165279
dimethyl 2-hex-3-en-3-ylbutanedioate
CID 71422405
dimethyl 2-dodecanoylbutanedioate
CID 154261053
dimethyl (2R)-2-tetradecanoylbutanedioate
CID 125469743
3-O-[2-[2-(5-methoxy-3-methoxycarbonyl-2-methylidene-5-oxopentanoyl)oxyethoxy]ethyl] 1-O,2-O-dimethyl but-3-ene-1,2,3-tricarboxylate
CID 101281396
methyl (3S)-3-amino-4-methylpentanoate;methyl 4-methyl-3-oxopentanoate;sulfane
CID 165061048
methyl 3-(hydroxyamino)butanoate
CID 103282672
dimethyl (2R)-2-aminobutanedioate
CID 6994535
methyl (3S)-3-aminobutanoate;hydrochloride
CID 53487346
methyl (3S)-4-amino-3-methyl-4-oxobutanoate
CID 146955402

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-methoxycarbonyl-4-oxobutanethioyl)-di(propan-2-yl)-sulfanylazanium?
The IUPAC name of (4-methoxy-2-methoxycarbonyl-4-oxobutanethioyl)-di(propan-2-yl)-sulfanylazanium (CID 22165280) is (4-methoxy-2-methoxycarbonyl-4-oxobutanethioyl)-di(propan-2-yl)-sulfanylazanium.
What is the SMILES notation for (4-methoxy-2-methoxycarbonyl-4-oxobutanethioyl)-di(propan-2-yl)-sulfanylazanium?
The canonical SMILES for (4-methoxy-2-methoxycarbonyl-4-oxobutanethioyl)-di(propan-2-yl)-sulfanylazanium is COC(=O)CC(C(=O)OC)C(=S)[N+](S)(C(C)C)C(C)C.
What is the InChIKey of (4-methoxy-2-methoxycarbonyl-4-oxobutanethioyl)-di(propan-2-yl)-sulfanylazanium?
The InChIKey is GTDQGWSFJROFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24NO4S2/c1-8(2)14(20,9(3)4)12(19)10(13(16)18-6)7-11(15)17-5/h8-10,20H,7H2,1-6H3/q+1.
What are the key properties of (4-methoxy-2-methoxycarbonyl-4-oxobutanethioyl)-di(propan-2-yl)-sulfanylazanium?
(4-methoxy-2-methoxycarbonyl-4-oxobutanethioyl)-di(propan-2-yl)-sulfanylazanium has a molecular weight of 322.47 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-methoxycarbonyl-4-oxobutanethioyl)-di(propan-2-yl)-sulfanylazanium is sourced from PubChem (CID 22165280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).