3,11-bis(tert-butylsulfanyl)pentacyclo[11.3.0.02,4.05,9.010,12]hexadeca-1(16),2,4,6,8,10,12,14-octaene

C24H24S2 — CID 13020090

IUPAC3,11-bis(tert-butylsulfanyl)pentacyclo[11.3.0.02,4.05,9.010,12]hexadeca-1(16),2,4,6,8,10,12,14-octaene
SMILESCC(C)(C)Sc1c2c3cccc3c3c(SC(C)(C)C)c3c3cccc3c12
InChIInChI=1S/C24H24S2/c1-23(2,3)25-21-17-13-9-7-11-15(13)19-20(22(19)26-24(4,5)6)16-12-8-10-14(16)18(17)21/h7-12H,1-6H3/b17-13+,18-14+,19-15+,20-16+
InChIKeyKHRJSNNDNNEMIA-AQWWNALJSA-N
MW376.59 g/mol
LogP8.39
Rot. Bonds2

About 3,11-bis(tert-butylsulfanyl)pentacyclo[11.3.0.02,4.05,9.010,12]hexadeca-1(16),2,4,6,8,10,12,14-octaene

3,11-bis(tert-butylsulfanyl)pentacyclo[11.3.0.02,4.05,9.010,12]hexadeca-1(16),2,4,6,8,10,12,14-octaene (PubChem CID 13020090) has the molecular formula C24H24S2 and a molecular weight of 376.59 g/mol. Its IUPAC name is 3,11-bis(tert-butylsulfanyl)pentacyclo[11.3.0.02,4.05,9.010,12]hexadeca-1(16),2,4,6,8,10,12,14-octaene.

Molecular Properties

Compound Name3,11-bis(tert-butylsulfanyl)pentacyclo[11.3.0.02,4.05,9.010,12]hexadeca-1(16),2,4,6,8,10,12,14-octaene
PubChem CID13020090
Molecular FormulaC24H24S2
Molecular Weight376.59 g/mol
Exact Mass376.13
IUPAC Name3,11-bis(tert-butylsulfanyl)pentacyclo[11.3.0.02,4.05,9.010,12]hexadeca-1(16),2,4,6,8,10,12,14-octaene
SMILESCC(C)(C)Sc1c2c3cccc3c3c(SC(C)(C)C)c3c3cccc3c12
InChIInChI=1S/C24H24S2/c1-23(2,3)25-21-17-13-9-7-11-15(13)19-20(22(19)26-24(4,5)6)16-12-8-10-14(16)18(17)21/h7-12H,1-6H3/b17-13+,18-14+,19-15+,20-16+
InChIKeyKHRJSNNDNNEMIA-AQWWNALJSA-N
XLogP8.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.59
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,11-bis(tert-butylsulfanyl)pentacyclo[11.3.0.02,4.05,9.010,12]hexadeca-1(16),2,4,6,8,10,12,14-octaene?
The IUPAC name of 3,11-bis(tert-butylsulfanyl)pentacyclo[11.3.0.02,4.05,9.010,12]hexadeca-1(16),2,4,6,8,10,12,14-octaene (CID 13020090) is 3,11-bis(tert-butylsulfanyl)pentacyclo[11.3.0.02,4.05,9.010,12]hexadeca-1(16),2,4,6,8,10,12,14-octaene.
What is the SMILES notation for 3,11-bis(tert-butylsulfanyl)pentacyclo[11.3.0.02,4.05,9.010,12]hexadeca-1(16),2,4,6,8,10,12,14-octaene?
The canonical SMILES for 3,11-bis(tert-butylsulfanyl)pentacyclo[11.3.0.02,4.05,9.010,12]hexadeca-1(16),2,4,6,8,10,12,14-octaene is CC(C)(C)Sc1c2c3cccc3c3c(SC(C)(C)C)c3c3cccc3c12.
What is the InChIKey of 3,11-bis(tert-butylsulfanyl)pentacyclo[11.3.0.02,4.05,9.010,12]hexadeca-1(16),2,4,6,8,10,12,14-octaene?
The InChIKey is KHRJSNNDNNEMIA-AQWWNALJSA-N. The full InChI is InChI=1S/C24H24S2/c1-23(2,3)25-21-17-13-9-7-11-15(13)19-20(22(19)26-24(4,5)6)16-12-8-10-14(16)18(17)21/h7-12H,1-6H3/b17-13+,18-14+,19-15+,20-16+.
What are the key properties of 3,11-bis(tert-butylsulfanyl)pentacyclo[11.3.0.02,4.05,9.010,12]hexadeca-1(16),2,4,6,8,10,12,14-octaene?
3,11-bis(tert-butylsulfanyl)pentacyclo[11.3.0.02,4.05,9.010,12]hexadeca-1(16),2,4,6,8,10,12,14-octaene has a molecular weight of 376.59 g/mol, XLogP of 8.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-bis(tert-butylsulfanyl)pentacyclo[11.3.0.02,4.05,9.010,12]hexadeca-1(16),2,4,6,8,10,12,14-octaene is sourced from PubChem (CID 13020090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).