(3aR,6aS)-1-cyclohexyl-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one

C12H19NO3S — CID 6553677

IUPAC(3aR,6aS)-1-cyclohexyl-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
SMILESO=C1C[C@H]2CS(=O)(=O)C[C@H]2N1C1CCCCC1
InChIInChI=1S/C12H19NO3S/c14-12-6-9-7-17(15,16)8-11(9)13(12)10-4-2-1-3-5-10/h9-11H,1-8H2/t9-,11+/m0/s1
InChIKeySSMBOYUBKSVYSU-GXSJLCMTSA-N
MW257.35 g/mol
LogP0.96
Rot. Bonds1

About (3aR,6aS)-1-cyclohexyl-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one

(3aR,6aS)-1-cyclohexyl-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one (PubChem CID 6553677) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is (3aR,6aS)-1-cyclohexyl-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one.

Molecular Properties

Compound Name(3aR,6aS)-1-cyclohexyl-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
PubChem CID6553677
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name(3aR,6aS)-1-cyclohexyl-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
SMILESO=C1C[C@H]2CS(=O)(=O)C[C@H]2N1C1CCCCC1
InChIInChI=1S/C12H19NO3S/c14-12-6-9-7-17(15,16)8-11(9)13(12)10-4-2-1-3-5-10/h9-11H,1-8H2/t9-,11+/m0/s1
InChIKeySSMBOYUBKSVYSU-GXSJLCMTSA-N
XLogP0.96
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,6aS)-1-cyclohexyl-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one with MolForge

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Related Compounds

(3aS,6aS)-1-cyclohexyl-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
CID 7952563
4-cyclopentyl-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
CID 117005417
3-cyclohexyl-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 3832144
(3aR)-1-(azepan-4-yl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
CID 143591945
5,5-dioxo-1-(4-piperidin-1-ylphenyl)-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
CID 42958612
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CID 51491662
(4aS,7aR)-1-cyclohexyl-4-(4-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 38997495
3-cycloheptyl-2-methylimidazolidin-4-one
CID 83244225
(2S,4R,8S)-1-azatricyclo[6.3.0.02,4]undecan-11-one
CID 102300255
(3aS,6aS)-1-(2,5-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
CID 7290279
3-(1,1-dioxothian-3-yl)imidazolidine-2,4-dione
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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-1-cyclohexyl-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
The IUPAC name of (3aR,6aS)-1-cyclohexyl-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one (CID 6553677) is (3aR,6aS)-1-cyclohexyl-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one.
What is the SMILES notation for (3aR,6aS)-1-cyclohexyl-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
The canonical SMILES for (3aR,6aS)-1-cyclohexyl-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one is O=C1C[C@H]2CS(=O)(=O)C[C@H]2N1C1CCCCC1.
What is the InChIKey of (3aR,6aS)-1-cyclohexyl-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
The InChIKey is SSMBOYUBKSVYSU-GXSJLCMTSA-N. The full InChI is InChI=1S/C12H19NO3S/c14-12-6-9-7-17(15,16)8-11(9)13(12)10-4-2-1-3-5-10/h9-11H,1-8H2/t9-,11+/m0/s1.
What are the key properties of (3aR,6aS)-1-cyclohexyl-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
(3aR,6aS)-1-cyclohexyl-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one has a molecular weight of 257.35 g/mol, XLogP of 0.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-1-cyclohexyl-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one is sourced from PubChem (CID 6553677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).