(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

C14H16N2OS — CID 130360287

IUPAC(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
SMILESO[C@H]1CCCCC1[C@@H]1c2sccc2-c2cncn21
InChIInChI=1S/C14H16N2OS/c17-12-4-2-1-3-10(12)13-14-9(5-6-18-14)11-7-15-8-16(11)13/h5-8,10,12-13,17H,1-4H2/t10?,12-,13+/m0/s1
InChIKeyZRPMOHMMOWMHIT-HEVMSJOKSA-N
MW260.36 g/mol
LogP3.07
Rot. Bonds1

About (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

(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 (PubChem CID 130360287) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130360287
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name(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
SMILESO[C@H]1CCCCC1[C@@H]1c2sccc2-c2cncn21
InChIInChI=1S/C14H16N2OS/c17-12-4-2-1-3-10(12)13-14-9(5-6-18-14)11-7-15-8-16(11)13/h5-8,10,12-13,17H,1-4H2/t10?,12-,13+/m0/s1
InChIKeyZRPMOHMMOWMHIT-HEVMSJOKSA-N
XLogP3.07
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

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
trans-(1R,2S)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cycloheptan-1-ol
CID 129282542
(7S)-7-(4-methylcyclohexyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 161321175
(7S)-7-[(3S)-3-methylcyclohexyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 159855369
2-(8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)cyclohexan-1-ol
CID 129282641
(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
(7S)-7-(cyclohexyloxymethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 130360476
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
2-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexan-1-ol;4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol
CID 158929484

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O[C@H]1CCCCC1[C@@H]1c2sccc2-c2cncn21.
What is the InChIKey of (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?
The InChIKey is ZRPMOHMMOWMHIT-HEVMSJOKSA-N. The full InChI is InChI=1S/C14H16N2OS/c17-12-4-2-1-3-10(12)13-14-9(5-6-18-14)11-7-15-8-16(11)13/h5-8,10,12-13,17H,1-4H2/t10?,12-,13+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 260.36 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 130360287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).