6-spiro[1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole-2,1'-cyclopropane]-4-ylhexan-2-one

C13H22N2OS — CID 163931938

IUPAC6-spiro[1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole-2,1'-cyclopropane]-4-ylhexan-2-one
SMILESCC(=O)CCCCC1SCC2NC3(CC3)NC21
InChIInChI=1S/C13H22N2OS/c1-9(16)4-2-3-5-11-12-10(8-17-11)14-13(15-12)6-7-13/h10-12,14-15H,2-8H2,1H3
InChIKeyRJKGKIOWCVPLAS-UHFFFAOYSA-N
MW254.40 g/mol
LogP1.67
Rot. Bonds5

About 6-spiro[1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole-2,1'-cyclopropane]-4-ylhexan-2-one

6-spiro[1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole-2,1'-cyclopropane]-4-ylhexan-2-one (PubChem CID 163931938) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 6-spiro[1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole-2,1'-cyclopropane]-4-ylhexan-2-one.

Molecular Properties

Compound Name6-spiro[1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole-2,1'-cyclopropane]-4-ylhexan-2-one
PubChem CID163931938
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name6-spiro[1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole-2,1'-cyclopropane]-4-ylhexan-2-one
SMILESCC(=O)CCCCC1SCC2NC3(CC3)NC21
InChIInChI=1S/C13H22N2OS/c1-9(16)4-2-3-5-11-12-10(8-17-11)14-13(15-12)6-7-13/h10-12,14-15H,2-8H2,1H3
InChIKeyRJKGKIOWCVPLAS-UHFFFAOYSA-N
XLogP1.67
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-(5-oxohexyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 143433053
6-(2-methyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)hexan-2-one
CID 123811957
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxidanium
CID 59079188
(3aS,4S,6aR)-4-(5-oxoundecyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 87114308
ethane;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 142143398
13-[(3aS,4S,6aR)-3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]tridecane-2,9-dione
CID 159449565
5-[(4S)-2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-pentylpentanamide
CID 143104149
(3aR,6aS)-4-[5-[4,4-di(propan-2-yl)piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 59125335
5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanethioic S-acid
CID 163985031
(3aS,6aR)-4-(6-methyl-5-oxoheptyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 89043710
methyl 5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 97103871
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 20848890

Frequently Asked Questions

What is the IUPAC name of 6-spiro[1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole-2,1'-cyclopropane]-4-ylhexan-2-one?
The IUPAC name of 6-spiro[1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole-2,1'-cyclopropane]-4-ylhexan-2-one (CID 163931938) is 6-spiro[1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole-2,1'-cyclopropane]-4-ylhexan-2-one.
What is the SMILES notation for 6-spiro[1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole-2,1'-cyclopropane]-4-ylhexan-2-one?
The canonical SMILES for 6-spiro[1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole-2,1'-cyclopropane]-4-ylhexan-2-one is CC(=O)CCCCC1SCC2NC3(CC3)NC21.
What is the InChIKey of 6-spiro[1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole-2,1'-cyclopropane]-4-ylhexan-2-one?
The InChIKey is RJKGKIOWCVPLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-9(16)4-2-3-5-11-12-10(8-17-11)14-13(15-12)6-7-13/h10-12,14-15H,2-8H2,1H3.
What are the key properties of 6-spiro[1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole-2,1'-cyclopropane]-4-ylhexan-2-one?
6-spiro[1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole-2,1'-cyclopropane]-4-ylhexan-2-one has a molecular weight of 254.40 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-spiro[1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole-2,1'-cyclopropane]-4-ylhexan-2-one is sourced from PubChem (CID 163931938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).