tetrapropan-2-yl 1,4-dioxo-1,4,2,3,5,6-dithiatetrazinane-2,3,5,6-tetracarboxylate

C16H28N4O10S2 — CID 12525954

IUPACtetrapropan-2-yl 1,4-dioxo-1,4,2,3,5,6-dithiatetrazinane-2,3,5,6-tetracarboxylate
SMILESCC(C)OC(=O)N1N(C(=O)OC(C)C)S(=O)N(C(=O)OC(C)C)N(C(=O)OC(C)C)S1=O
InChIInChI=1S/C16H28N4O10S2/c1-9(2)27-13(21)17-18(14(22)28-10(3)4)32(26)20(16(24)30-12(7)8)19(31(17)25)15(23)29-11(5)6/h9-12H,1-8H3
InChIKeyYOVLIBYMWIZKNI-UHFFFAOYSA-N
MW500.55 g/mol
LogP2.38
Rot. Bonds4

About tetrapropan-2-yl 1,4-dioxo-1,4,2,3,5,6-dithiatetrazinane-2,3,5,6-tetracarboxylate

tetrapropan-2-yl 1,4-dioxo-1,4,2,3,5,6-dithiatetrazinane-2,3,5,6-tetracarboxylate (PubChem CID 12525954) has the molecular formula C16H28N4O10S2 and a molecular weight of 500.55 g/mol. Its IUPAC name is tetrapropan-2-yl 1,4-dioxo-1,4,2,3,5,6-dithiatetrazinane-2,3,5,6-tetracarboxylate.

Molecular Properties

Compound Nametetrapropan-2-yl 1,4-dioxo-1,4,2,3,5,6-dithiatetrazinane-2,3,5,6-tetracarboxylate
PubChem CID12525954
Molecular FormulaC16H28N4O10S2
Molecular Weight500.55 g/mol
Exact Mass500.12
IUPAC Nametetrapropan-2-yl 1,4-dioxo-1,4,2,3,5,6-dithiatetrazinane-2,3,5,6-tetracarboxylate
SMILESCC(C)OC(=O)N1N(C(=O)OC(C)C)S(=O)N(C(=O)OC(C)C)N(C(=O)OC(C)C)S1=O
InChIInChI=1S/C16H28N4O10S2/c1-9(2)27-13(21)17-18(14(22)28-10(3)4)32(26)20(16(24)30-12(7)8)19(31(17)25)15(23)29-11(5)6/h9-12H,1-8H3
InChIKeyYOVLIBYMWIZKNI-UHFFFAOYSA-N
XLogP2.38
TPSA152.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tetrapropan-2-yl 1,4-dioxo-1,4,2,3,5,6-dithiatetrazinane-2,3,5,6-tetracarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl (3S,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 79410861
propan-2-yl 3,4-dihydroxypyrrolidine-1-carboxylate
CID 106668534
dipropan-2-yl 2-oxoimidazolidine-1,3-dicarboxylate
CID 139667774
propan-2-yl 2-methylprop-2-enoate
CID 146421311
1,3-bis(propan-2-yloxycarbonyl)-2H-imidazole-2-carboxylic acid
CID 102310581
ethane;propan-2-yl piperazine-1-carboxylate
CID 142145252
propan-2-yl 3-(difluoromethyl)azetidine-1-carboxylate
CID 139305109
propan-2-yl 2-silylprop-2-enoate
CID 173200883
propan-2-yl (2S)-2-hydroxy-3-methylbutanoate
CID 87171690
propan-2-yl carbonobromidate
CID 54038908
propan-2-yl carbonochloridate
CID 7917
propan-2-yl acetate;hydrochloride
CID 87336432

Frequently Asked Questions

What is the IUPAC name of tetrapropan-2-yl 1,4-dioxo-1,4,2,3,5,6-dithiatetrazinane-2,3,5,6-tetracarboxylate?
The IUPAC name of tetrapropan-2-yl 1,4-dioxo-1,4,2,3,5,6-dithiatetrazinane-2,3,5,6-tetracarboxylate (CID 12525954) is tetrapropan-2-yl 1,4-dioxo-1,4,2,3,5,6-dithiatetrazinane-2,3,5,6-tetracarboxylate.
What is the SMILES notation for tetrapropan-2-yl 1,4-dioxo-1,4,2,3,5,6-dithiatetrazinane-2,3,5,6-tetracarboxylate?
The canonical SMILES for tetrapropan-2-yl 1,4-dioxo-1,4,2,3,5,6-dithiatetrazinane-2,3,5,6-tetracarboxylate is CC(C)OC(=O)N1N(C(=O)OC(C)C)S(=O)N(C(=O)OC(C)C)N(C(=O)OC(C)C)S1=O.
What is the InChIKey of tetrapropan-2-yl 1,4-dioxo-1,4,2,3,5,6-dithiatetrazinane-2,3,5,6-tetracarboxylate?
The InChIKey is YOVLIBYMWIZKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O10S2/c1-9(2)27-13(21)17-18(14(22)28-10(3)4)32(26)20(16(24)30-12(7)8)19(31(17)25)15(23)29-11(5)6/h9-12H,1-8H3.
What are the key properties of tetrapropan-2-yl 1,4-dioxo-1,4,2,3,5,6-dithiatetrazinane-2,3,5,6-tetracarboxylate?
tetrapropan-2-yl 1,4-dioxo-1,4,2,3,5,6-dithiatetrazinane-2,3,5,6-tetracarboxylate has a molecular weight of 500.55 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetrapropan-2-yl 1,4-dioxo-1,4,2,3,5,6-dithiatetrazinane-2,3,5,6-tetracarboxylate is sourced from PubChem (CID 12525954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).