(1S,2S,6S,7S)-9-(hydroxymethyl)-4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile

C11H15NO3S — CID 99978495

IUPAC(1S,2S,6S,7S)-9-(hydroxymethyl)-4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile
SMILESN#CC1(CO)C[C@H]2[C@H](C1)[C@@H]1CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C11H15NO3S/c12-5-11(6-13)1-7-8(2-11)10-4-16(14,15)3-9(7)10/h7-10,13H,1-4,6H2/t7-,8-,9-,10-/m0/s1
InChIKeyGOKWKNKLYYXJHT-XKNYDFJKSA-N
MW241.31 g/mol
LogP0.19
Rot. Bonds1

About (1S,2S,6S,7S)-9-(hydroxymethyl)-4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile

(1S,2S,6S,7S)-9-(hydroxymethyl)-4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile (PubChem CID 99978495) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is (1S,2S,6S,7S)-9-(hydroxymethyl)-4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile.

Molecular Properties

Compound Name(1S,2S,6S,7S)-9-(hydroxymethyl)-4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile
PubChem CID99978495
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name(1S,2S,6S,7S)-9-(hydroxymethyl)-4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile
SMILESN#CC1(CO)C[C@H]2[C@H](C1)[C@@H]1CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C11H15NO3S/c12-5-11(6-13)1-7-8(2-11)10-4-16(14,15)3-9(7)10/h7-10,13H,1-4,6H2/t7-,8-,9-,10-/m0/s1
InChIKeyGOKWKNKLYYXJHT-XKNYDFJKSA-N
XLogP0.19
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2S,6S,7S)-9-(hydroxymethyl)-4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S)-9-(hydroxymethyl)-4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile?
The IUPAC name of (1S,2S,6S,7S)-9-(hydroxymethyl)-4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile (CID 99978495) is (1S,2S,6S,7S)-9-(hydroxymethyl)-4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile.
What is the SMILES notation for (1S,2S,6S,7S)-9-(hydroxymethyl)-4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile?
The canonical SMILES for (1S,2S,6S,7S)-9-(hydroxymethyl)-4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile is N#CC1(CO)C[C@H]2[C@H](C1)[C@@H]1CS(=O)(=O)C[C@@H]21.
What is the InChIKey of (1S,2S,6S,7S)-9-(hydroxymethyl)-4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile?
The InChIKey is GOKWKNKLYYXJHT-XKNYDFJKSA-N. The full InChI is InChI=1S/C11H15NO3S/c12-5-11(6-13)1-7-8(2-11)10-4-16(14,15)3-9(7)10/h7-10,13H,1-4,6H2/t7-,8-,9-,10-/m0/s1.
What are the key properties of (1S,2S,6S,7S)-9-(hydroxymethyl)-4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile?
(1S,2S,6S,7S)-9-(hydroxymethyl)-4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile has a molecular weight of 241.31 g/mol, XLogP of 0.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S)-9-(hydroxymethyl)-4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile is sourced from PubChem (CID 99978495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).