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

C16H18F2N2OS — CID 130360270

IUPAC(1S)-1-(4,4-difluorocyclohexyl)-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol
SMILESO[C@@H](C[C@@H]1c2sccc2-c2cncn21)C1CCC(F)(F)CC1
InChIInChI=1S/C16H18F2N2OS/c17-16(18)4-1-10(2-5-16)14(21)7-12-15-11(3-6-22-15)13-8-19-9-20(12)13/h3,6,8-10,12,14,21H,1-2,4-5,7H2/t12-,14+/m1/s1
InChIKeyOXDSCNDPIPBYOA-OCCSQVGLSA-N
MW324.40 g/mol
LogP4.09
Rot. Bonds3

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

(1S)-1-(4,4-difluorocyclohexyl)-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol (PubChem CID 130360270) has the molecular formula C16H18F2N2OS and a molecular weight of 324.40 g/mol. Its IUPAC name is (1S)-1-(4,4-difluorocyclohexyl)-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-(4,4-difluorocyclohexyl)-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol
PubChem CID130360270
Molecular FormulaC16H18F2N2OS
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name(1S)-1-(4,4-difluorocyclohexyl)-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol
SMILESO[C@@H](C[C@@H]1c2sccc2-c2cncn21)C1CCC(F)(F)CC1
InChIInChI=1S/C16H18F2N2OS/c17-16(18)4-1-10(2-5-16)14(21)7-12-15-11(3-6-22-15)13-8-19-9-20(12)13/h3,6,8-10,12,14,21H,1-2,4-5,7H2/t12-,14+/m1/s1
InChIKeyOXDSCNDPIPBYOA-OCCSQVGLSA-N
XLogP4.09
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

CID 130360286
CID 130360286
7-[2-(1-Fluorocyclohexyl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 130360247
1-Cyclohexyl-2-(9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl)ethanol
CID 130361031
2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(1,3-thiazol-2-yl)ethanol
CID 66559047
(7R)-7-(4,4-difluorocyclohexyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 130360269
(7S)-7-[2-(1-fluorocyclohexyl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 130360272
(7R)-7-[2-(1-fluorocyclohexyl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 130360275
(7S)-7-(4,4-difluorocyclohexyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 130360285
(7S)-7-(3,3-difluorocyclohexyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 130360293
(7R)-7-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 130360295
7-[(1R)-3,3-difluorocyclohexyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 130360298
(7R)-7-(3,3-difluorocyclohexyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 130360306

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4,4-difluorocyclohexyl)-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol?
The IUPAC name of (1S)-1-(4,4-difluorocyclohexyl)-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol (CID 130360270) is (1S)-1-(4,4-difluorocyclohexyl)-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol.
What is the SMILES notation for (1S)-1-(4,4-difluorocyclohexyl)-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol?
The canonical SMILES for (1S)-1-(4,4-difluorocyclohexyl)-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol is O[C@@H](C[C@@H]1c2sccc2-c2cncn21)C1CCC(F)(F)CC1.
What is the InChIKey of (1S)-1-(4,4-difluorocyclohexyl)-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol?
The InChIKey is OXDSCNDPIPBYOA-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H18F2N2OS/c17-16(18)4-1-10(2-5-16)14(21)7-12-15-11(3-6-22-15)13-8-19-9-20(12)13/h3,6,8-10,12,14,21H,1-2,4-5,7H2/t12-,14+/m1/s1.
What are the key properties of (1S)-1-(4,4-difluorocyclohexyl)-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol?
(1S)-1-(4,4-difluorocyclohexyl)-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol has a molecular weight of 324.40 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4,4-difluorocyclohexyl)-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol is sourced from PubChem (CID 130360270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).