2,6-ditert-butyl-4-[(2,6-ditert-butyl-2H-thiopyran-4-yl)methylidene]thiopyran

C27H42S2 — CID 70550395

IUPAC2,6-ditert-butyl-4-[(2,6-ditert-butyl-2H-thiopyran-4-yl)methylidene]thiopyran
SMILESCC(C)(C)C1=CC(=CC2=CC(C(C)(C)C)SC(C(C)(C)C)=C2)C=C(C(C)(C)C)S1
InChIInChI=1S/C27H42S2/c1-24(2,3)20-14-18(15-21(28-20)25(4,5)6)13-19-16-22(26(7,8)9)29-23(17-19)27(10,11)12/h13-17,20H,1-12H3
InChIKeyJQWUCQKFLJQUMR-UHFFFAOYSA-N
MW430.77 g/mol
LogP9.54
Rot. Bonds1

About 2,6-ditert-butyl-4-[(2,6-ditert-butyl-2H-thiopyran-4-yl)methylidene]thiopyran

2,6-ditert-butyl-4-[(2,6-ditert-butyl-2H-thiopyran-4-yl)methylidene]thiopyran (PubChem CID 70550395) has the molecular formula C27H42S2 and a molecular weight of 430.77 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(2,6-ditert-butyl-2H-thiopyran-4-yl)methylidene]thiopyran.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(2,6-ditert-butyl-2H-thiopyran-4-yl)methylidene]thiopyran
PubChem CID70550395
Molecular FormulaC27H42S2
Molecular Weight430.77 g/mol
Exact Mass430.27
IUPAC Name2,6-ditert-butyl-4-[(2,6-ditert-butyl-2H-thiopyran-4-yl)methylidene]thiopyran
SMILESCC(C)(C)C1=CC(=CC2=CC(C(C)(C)C)SC(C(C)(C)C)=C2)C=C(C(C)(C)C)S1
InChIInChI=1S/C27H42S2/c1-24(2,3)20-14-18(15-21(28-20)25(4,5)6)13-19-16-22(26(7,8)9)29-23(17-19)27(10,11)12/h13-17,20H,1-12H3
InChIKeyJQWUCQKFLJQUMR-UHFFFAOYSA-N
XLogP9.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.77
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(2,6-ditert-butyl-2H-thiopyran-4-yl)methylidene]thiopyran?
The IUPAC name of 2,6-ditert-butyl-4-[(2,6-ditert-butyl-2H-thiopyran-4-yl)methylidene]thiopyran (CID 70550395) is 2,6-ditert-butyl-4-[(2,6-ditert-butyl-2H-thiopyran-4-yl)methylidene]thiopyran.
What is the SMILES notation for 2,6-ditert-butyl-4-[(2,6-ditert-butyl-2H-thiopyran-4-yl)methylidene]thiopyran?
The canonical SMILES for 2,6-ditert-butyl-4-[(2,6-ditert-butyl-2H-thiopyran-4-yl)methylidene]thiopyran is CC(C)(C)C1=CC(=CC2=CC(C(C)(C)C)SC(C(C)(C)C)=C2)C=C(C(C)(C)C)S1.
What is the InChIKey of 2,6-ditert-butyl-4-[(2,6-ditert-butyl-2H-thiopyran-4-yl)methylidene]thiopyran?
The InChIKey is JQWUCQKFLJQUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42S2/c1-24(2,3)20-14-18(15-21(28-20)25(4,5)6)13-19-16-22(26(7,8)9)29-23(17-19)27(10,11)12/h13-17,20H,1-12H3.
What are the key properties of 2,6-ditert-butyl-4-[(2,6-ditert-butyl-2H-thiopyran-4-yl)methylidene]thiopyran?
2,6-ditert-butyl-4-[(2,6-ditert-butyl-2H-thiopyran-4-yl)methylidene]thiopyran has a molecular weight of 430.77 g/mol, XLogP of 9.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(2,6-ditert-butyl-2H-thiopyran-4-yl)methylidene]thiopyran is sourced from PubChem (CID 70550395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).