4-[5-oxo-8-(2-sulfanylethoxy)octyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

C15H26N2O3S2 — CID 160527230

IUPAC4-[5-oxo-8-(2-sulfanylethoxy)octyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESO=C(CCCCC1SCC2NC(=O)NC21)CCCOCCS
InChIInChI=1S/C15H26N2O3S2/c18-11(5-3-7-20-8-9-21)4-1-2-6-13-14-12(10-22-13)16-15(19)17-14/h12-14,21H,1-10H2,(H2,16,17,19)
InChIKeyQVBIOYZFUZDBDZ-UHFFFAOYSA-N
MW346.52 g/mol
LogP2.01
Rot. Bonds11

About 4-[5-oxo-8-(2-sulfanylethoxy)octyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

4-[5-oxo-8-(2-sulfanylethoxy)octyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (PubChem CID 160527230) has the molecular formula C15H26N2O3S2 and a molecular weight of 346.52 g/mol. Its IUPAC name is 4-[5-oxo-8-(2-sulfanylethoxy)octyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name4-[5-oxo-8-(2-sulfanylethoxy)octyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
PubChem CID160527230
Molecular FormulaC15H26N2O3S2
Molecular Weight346.52 g/mol
Exact Mass346.14
IUPAC Name4-[5-oxo-8-(2-sulfanylethoxy)octyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESO=C(CCCCC1SCC2NC(=O)NC21)CCCOCCS
InChIInChI=1S/C15H26N2O3S2/c18-11(5-3-7-20-8-9-21)4-1-2-6-13-14-12(10-22-13)16-15(19)17-14/h12-14,21H,1-10H2,(H2,16,17,19)
InChIKeyQVBIOYZFUZDBDZ-UHFFFAOYSA-N
XLogP2.01
TPSA67.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 52.01
H-Bond Donors ≤ 53
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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3aS,4S,6aR)-4-[9-(2-methoxyethoxy)-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 158856293
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethyl]pentanamide
CID 156597077
(3aS,4S,6aR)-4-[8-[2-[2-(tert-butylamino)ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 149061919
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
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxidanium
CID 59079188
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[2-[3-[5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide
CID 124786589
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 91886230
5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 95709929
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide
CID 51340998
5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 124787398

Frequently Asked Questions

What is the IUPAC name of 4-[5-oxo-8-(2-sulfanylethoxy)octyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of 4-[5-oxo-8-(2-sulfanylethoxy)octyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (CID 160527230) is 4-[5-oxo-8-(2-sulfanylethoxy)octyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for 4-[5-oxo-8-(2-sulfanylethoxy)octyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for 4-[5-oxo-8-(2-sulfanylethoxy)octyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is O=C(CCCCC1SCC2NC(=O)NC21)CCCOCCS.
What is the InChIKey of 4-[5-oxo-8-(2-sulfanylethoxy)octyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is QVBIOYZFUZDBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3S2/c18-11(5-3-7-20-8-9-21)4-1-2-6-13-14-12(10-22-13)16-15(19)17-14/h12-14,21H,1-10H2,(H2,16,17,19).
What are the key properties of 4-[5-oxo-8-(2-sulfanylethoxy)octyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
4-[5-oxo-8-(2-sulfanylethoxy)octyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 346.52 g/mol, XLogP of 2.01, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-oxo-8-(2-sulfanylethoxy)octyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 160527230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).