9-tert-butyl-2-thiatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaene

C21H20S — CID 155104780

IUPAC9-tert-butyl-2-thiatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaene
SMILESCC(C)(C)C1c2ccccc2Sc2cccc3cccc1c23
InChIInChI=1S/C21H20S/c1-21(2,3)20-15-10-4-5-12-17(15)22-18-13-7-9-14-8-6-11-16(20)19(14)18/h4-13,20H,1-3H3
InChIKeyYEQDVEVHNRHMJG-UHFFFAOYSA-N
MW304.46 g/mol
LogP6.48
Rot. Bonds

About 9-tert-butyl-2-thiatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaene

9-tert-butyl-2-thiatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaene (PubChem CID 155104780) has the molecular formula C21H20S and a molecular weight of 304.46 g/mol. Its IUPAC name is 9-tert-butyl-2-thiatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaene.

Molecular Properties

Compound Name9-tert-butyl-2-thiatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaene
PubChem CID155104780
Molecular FormulaC21H20S
Molecular Weight304.46 g/mol
Exact Mass304.13
IUPAC Name9-tert-butyl-2-thiatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaene
SMILESCC(C)(C)C1c2ccccc2Sc2cccc3cccc1c23
InChIInChI=1S/C21H20S/c1-21(2,3)20-15-10-4-5-12-17(15)22-18-13-7-9-14-8-6-11-16(20)19(14)18/h4-13,20H,1-3H3
InChIKeyYEQDVEVHNRHMJG-UHFFFAOYSA-N
XLogP6.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.46
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-2-thiatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaene?
The IUPAC name of 9-tert-butyl-2-thiatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaene (CID 155104780) is 9-tert-butyl-2-thiatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaene.
What is the SMILES notation for 9-tert-butyl-2-thiatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaene?
The canonical SMILES for 9-tert-butyl-2-thiatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaene is CC(C)(C)C1c2ccccc2Sc2cccc3cccc1c23.
What is the InChIKey of 9-tert-butyl-2-thiatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaene?
The InChIKey is YEQDVEVHNRHMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20S/c1-21(2,3)20-15-10-4-5-12-17(15)22-18-13-7-9-14-8-6-11-16(20)19(14)18/h4-13,20H,1-3H3.
What are the key properties of 9-tert-butyl-2-thiatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaene?
9-tert-butyl-2-thiatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaene has a molecular weight of 304.46 g/mol, XLogP of 6.48, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-2-thiatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaene is sourced from PubChem (CID 155104780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).