(2Z,5Z)-2,6-ditert-butyl-4-thiabicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaene

C19H26S — CID 12067033

IUPAC(2Z,5Z)-2,6-ditert-butyl-4-thiabicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaene
SMILESCC(C)(C)/C1=C/S/C=C(/C(C)(C)C)C2=CC=CC=C1C2
InChIInChI=1S/C19H26S/c1-18(2,3)16-12-20-13-17(19(4,5)6)15-10-8-7-9-14(16)11-15/h7-10,12-13H,11H2,1-6H3/b16-12+,17-13+
InChIKeyYUQHZRVHVHZOBQ-UNZYHPAISA-N
MW286.48 g/mol
LogP6.41
Rot. Bonds

About (2Z,5Z)-2,6-ditert-butyl-4-thiabicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaene

(2Z,5Z)-2,6-ditert-butyl-4-thiabicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaene (PubChem CID 12067033) has the molecular formula C19H26S and a molecular weight of 286.48 g/mol. Its IUPAC name is (2Z,5Z)-2,6-ditert-butyl-4-thiabicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaene.

Molecular Properties

Compound Name(2Z,5Z)-2,6-ditert-butyl-4-thiabicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaene
PubChem CID12067033
Molecular FormulaC19H26S
Molecular Weight286.48 g/mol
Exact Mass286.18
IUPAC Name(2Z,5Z)-2,6-ditert-butyl-4-thiabicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaene
SMILESCC(C)(C)/C1=C/S/C=C(/C(C)(C)C)C2=CC=CC=C1C2
InChIInChI=1S/C19H26S/c1-18(2,3)16-12-20-13-17(19(4,5)6)15-10-8-7-9-14(16)11-15/h7-10,12-13H,11H2,1-6H3/b16-12+,17-13+
InChIKeyYUQHZRVHVHZOBQ-UNZYHPAISA-N
XLogP6.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.48
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (2Z,5Z)-2,6-ditert-butyl-4-thiabicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,5Z)-2,6-ditert-butyl-4-thiabicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaene?
The IUPAC name of (2Z,5Z)-2,6-ditert-butyl-4-thiabicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaene (CID 12067033) is (2Z,5Z)-2,6-ditert-butyl-4-thiabicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaene.
What is the SMILES notation for (2Z,5Z)-2,6-ditert-butyl-4-thiabicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaene?
The canonical SMILES for (2Z,5Z)-2,6-ditert-butyl-4-thiabicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaene is CC(C)(C)/C1=C/S/C=C(/C(C)(C)C)C2=CC=CC=C1C2.
What is the InChIKey of (2Z,5Z)-2,6-ditert-butyl-4-thiabicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaene?
The InChIKey is YUQHZRVHVHZOBQ-UNZYHPAISA-N. The full InChI is InChI=1S/C19H26S/c1-18(2,3)16-12-20-13-17(19(4,5)6)15-10-8-7-9-14(16)11-15/h7-10,12-13H,11H2,1-6H3/b16-12+,17-13+.
What are the key properties of (2Z,5Z)-2,6-ditert-butyl-4-thiabicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaene?
(2Z,5Z)-2,6-ditert-butyl-4-thiabicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaene has a molecular weight of 286.48 g/mol, XLogP of 6.41, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5Z)-2,6-ditert-butyl-4-thiabicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaene is sourced from PubChem (CID 12067033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).