4-[6-(methyldisulfanyl)-5-oxohexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

C12H20N2O2S3 — CID 126735575

IUPAC4-[6-(methyldisulfanyl)-5-oxohexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESCSSCC(=O)CCCCC1SCC2NC(=O)NC21
InChIInChI=1S/C12H20N2O2S3/c1-17-19-6-8(15)4-2-3-5-10-11-9(7-18-10)13-12(16)14-11/h9-11H,2-7H2,1H3,(H2,13,14,16)
InChIKeyIDNGVGRLZZPLHX-UHFFFAOYSA-N
MW320.51 g/mol
LogP2.29
Rot. Bonds8

About 4-[6-(methyldisulfanyl)-5-oxohexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

4-[6-(methyldisulfanyl)-5-oxohexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (PubChem CID 126735575) has the molecular formula C12H20N2O2S3 and a molecular weight of 320.51 g/mol. Its IUPAC name is 4-[6-(methyldisulfanyl)-5-oxohexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name4-[6-(methyldisulfanyl)-5-oxohexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
PubChem CID126735575
Molecular FormulaC12H20N2O2S3
Molecular Weight320.51 g/mol
Exact Mass320.07
IUPAC Name4-[6-(methyldisulfanyl)-5-oxohexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESCSSCC(=O)CCCCC1SCC2NC(=O)NC21
InChIInChI=1S/C12H20N2O2S3/c1-17-19-6-8(15)4-2-3-5-10-11-9(7-18-10)13-12(16)14-11/h9-11H,2-7H2,1H3,(H2,13,14,16)
InChIKeyIDNGVGRLZZPLHX-UHFFFAOYSA-N
XLogP2.29
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.51
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[6-(methyldisulfanyl)-5-oxohexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one with MolForge

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Related Compounds

5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanethioic S-acid
CID 163985031
(3aS,4S,6aR)-4-(5-oxoundecyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 87114308
4-(6-amino-5-oxohexyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 149408330
(4R)-4-(5-oxohexyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 143433053
ethane;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 142143398
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxidanium
CID 59079188
S-amino 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanethioate
CID 118335150
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;λ2-plumbane
CID 174156110
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;silane
CID 161461171
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride
CID 137321035
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 20848890
(3aS,4S,6aR)-4-[9-(2-methoxyethoxy)-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 158856293

Frequently Asked Questions

What is the IUPAC name of 4-[6-(methyldisulfanyl)-5-oxohexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of 4-[6-(methyldisulfanyl)-5-oxohexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (CID 126735575) is 4-[6-(methyldisulfanyl)-5-oxohexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for 4-[6-(methyldisulfanyl)-5-oxohexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for 4-[6-(methyldisulfanyl)-5-oxohexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is CSSCC(=O)CCCCC1SCC2NC(=O)NC21.
What is the InChIKey of 4-[6-(methyldisulfanyl)-5-oxohexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is IDNGVGRLZZPLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S3/c1-17-19-6-8(15)4-2-3-5-10-11-9(7-18-10)13-12(16)14-11/h9-11H,2-7H2,1H3,(H2,13,14,16).
What are the key properties of 4-[6-(methyldisulfanyl)-5-oxohexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
4-[6-(methyldisulfanyl)-5-oxohexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 320.51 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(methyldisulfanyl)-5-oxohexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 126735575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).