2,4-bis[(2,6-ditert-butylthiopyran-4-ylidene)methyl]cyclobutane-1,3-diol

C32H48O2S2 — CID 149219885

IUPAC2,4-bis[(2,6-ditert-butylthiopyran-4-ylidene)methyl]cyclobutane-1,3-diol
SMILESCC(C)(C)C1=CC(=CC2C(O)C(C=C3C=C(C(C)(C)C)SC(C(C)(C)C)=C3)C2O)C=C(C(C)(C)C)S1
InChIInChI=1S/C32H48O2S2/c1-29(2,3)23-15-19(16-24(35-23)30(4,5)6)13-21-27(33)22(28(21)34)14-20-17-25(31(7,8)9)36-26(18-20)32(10,11)12/h13-18,21-22,27-28,33-34H,1-12H3
InChIKeyPREYCPCVYUFWJW-UHFFFAOYSA-N
MW528.87 g/mol
LogP9.02
Rot. Bonds2

About 2,4-bis[(2,6-ditert-butylthiopyran-4-ylidene)methyl]cyclobutane-1,3-diol

2,4-bis[(2,6-ditert-butylthiopyran-4-ylidene)methyl]cyclobutane-1,3-diol (PubChem CID 149219885) has the molecular formula C32H48O2S2 and a molecular weight of 528.87 g/mol. Its IUPAC name is 2,4-bis[(2,6-ditert-butylthiopyran-4-ylidene)methyl]cyclobutane-1,3-diol.

Molecular Properties

Compound Name2,4-bis[(2,6-ditert-butylthiopyran-4-ylidene)methyl]cyclobutane-1,3-diol
PubChem CID149219885
Molecular FormulaC32H48O2S2
Molecular Weight528.87 g/mol
Exact Mass528.31
IUPAC Name2,4-bis[(2,6-ditert-butylthiopyran-4-ylidene)methyl]cyclobutane-1,3-diol
SMILESCC(C)(C)C1=CC(=CC2C(O)C(C=C3C=C(C(C)(C)C)SC(C(C)(C)C)=C3)C2O)C=C(C(C)(C)C)S1
InChIInChI=1S/C32H48O2S2/c1-29(2,3)23-15-19(16-24(35-23)30(4,5)6)13-21-27(33)22(28(21)34)14-20-17-25(31(7,8)9)36-26(18-20)32(10,11)12/h13-18,21-22,27-28,33-34H,1-12H3
InChIKeyPREYCPCVYUFWJW-UHFFFAOYSA-N
XLogP9.02
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.87
LogP ≤ 59.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[(2,6-ditert-butylthiopyran-4-ylidene)methyl]cyclobutane-1,3-diol?
The IUPAC name of 2,4-bis[(2,6-ditert-butylthiopyran-4-ylidene)methyl]cyclobutane-1,3-diol (CID 149219885) is 2,4-bis[(2,6-ditert-butylthiopyran-4-ylidene)methyl]cyclobutane-1,3-diol.
What is the SMILES notation for 2,4-bis[(2,6-ditert-butylthiopyran-4-ylidene)methyl]cyclobutane-1,3-diol?
The canonical SMILES for 2,4-bis[(2,6-ditert-butylthiopyran-4-ylidene)methyl]cyclobutane-1,3-diol is CC(C)(C)C1=CC(=CC2C(O)C(C=C3C=C(C(C)(C)C)SC(C(C)(C)C)=C3)C2O)C=C(C(C)(C)C)S1.
What is the InChIKey of 2,4-bis[(2,6-ditert-butylthiopyran-4-ylidene)methyl]cyclobutane-1,3-diol?
The InChIKey is PREYCPCVYUFWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48O2S2/c1-29(2,3)23-15-19(16-24(35-23)30(4,5)6)13-21-27(33)22(28(21)34)14-20-17-25(31(7,8)9)36-26(18-20)32(10,11)12/h13-18,21-22,27-28,33-34H,1-12H3.
What are the key properties of 2,4-bis[(2,6-ditert-butylthiopyran-4-ylidene)methyl]cyclobutane-1,3-diol?
2,4-bis[(2,6-ditert-butylthiopyran-4-ylidene)methyl]cyclobutane-1,3-diol has a molecular weight of 528.87 g/mol, XLogP of 9.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[(2,6-ditert-butylthiopyran-4-ylidene)methyl]cyclobutane-1,3-diol is sourced from PubChem (CID 149219885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).