cis-(1S,2S)-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]cyclopentan-1-ol

C13H14N2OS — CID 130360648

IUPACcis-(1S,2S)-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]cyclopentan-1-ol
SMILESO[C@H]1CCC[C@H]1[C@@H]1c2sccc2-c2cncn21
InChIInChI=1S/C13H14N2OS/c16-11-3-1-2-9(11)12-13-8(4-5-17-13)10-6-14-7-15(10)12/h4-7,9,11-12,16H,1-3H2/t9-,11+,12-/m1/s1
InChIKeyVTQOVQZDUANBIW-ADEWGFFLSA-N
MW246.33 g/mol
LogP2.68
Rot. Bonds1

About cis-(1S,2S)-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]cyclopentan-1-ol

cis-(1S,2S)-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]cyclopentan-1-ol (PubChem CID 130360648) has the molecular formula C13H14N2OS and a molecular weight of 246.33 g/mol. Its IUPAC name is cis-(1S,2S)-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]cyclopentan-1-ol.

Molecular Properties

Compound Namecis-(1S,2S)-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]cyclopentan-1-ol
PubChem CID130360648
Molecular FormulaC13H14N2OS
Molecular Weight246.33 g/mol
Exact Mass246.08
IUPAC Namecis-(1S,2S)-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]cyclopentan-1-ol
SMILESO[C@H]1CCC[C@H]1[C@@H]1c2sccc2-c2cncn21
InChIInChI=1S/C13H14N2OS/c16-11-3-1-2-9(11)12-13-8(4-5-17-13)10-6-14-7-15(10)12/h4-7,9,11-12,16H,1-3H2/t9-,11+,12-/m1/s1
InChIKeyVTQOVQZDUANBIW-ADEWGFFLSA-N
XLogP2.68
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze cis-(1S,2S)-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]cyclopentan-1-ol with MolForge

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Related Compounds

(1S)-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]cyclohexan-1-ol
CID 130360287
(7S)-7-[(3S)-3-methylcyclohexyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 159855369
(7S)-7-(4-methylcyclohexyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 161321175
trans-(1R,2S)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cycloheptan-1-ol
CID 129282542
(7R)-7-(3,3-difluorocyclohexyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 130360306
7-[(1S)-3,3-difluorocyclohexyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 130360317
(7R)-7-(4-phenylcyclohexyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 130360775
7-(1-phenylpiperidin-4-yl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 130360722
2-(8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)cyclohexan-1-ol
CID 129282641
7-(2,2-dimethyloxan-4-yl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 130360331
trans-(1R,2S)-2-(5H-imidazo[5,1-a]isoindol-5-yl)cyclobutan-1-ol
CID 137405919
(7S)-7-(cyclohexyloxymethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 130360476

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]cyclopentan-1-ol?
The IUPAC name of cis-(1S,2S)-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]cyclopentan-1-ol (CID 130360648) is cis-(1S,2S)-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]cyclopentan-1-ol.
What is the SMILES notation for cis-(1S,2S)-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]cyclopentan-1-ol?
The canonical SMILES for cis-(1S,2S)-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]cyclopentan-1-ol is O[C@H]1CCC[C@H]1[C@@H]1c2sccc2-c2cncn21.
What is the InChIKey of cis-(1S,2S)-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]cyclopentan-1-ol?
The InChIKey is VTQOVQZDUANBIW-ADEWGFFLSA-N. The full InChI is InChI=1S/C13H14N2OS/c16-11-3-1-2-9(11)12-13-8(4-5-17-13)10-6-14-7-15(10)12/h4-7,9,11-12,16H,1-3H2/t9-,11+,12-/m1/s1.
What are the key properties of cis-(1S,2S)-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]cyclopentan-1-ol?
cis-(1S,2S)-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]cyclopentan-1-ol has a molecular weight of 246.33 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]cyclopentan-1-ol is sourced from PubChem (CID 130360648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).