2,4-bis[(2,6-ditert-butylthiopyran-4-ylidene)methyl]cyclobut-3-ene-1,1,2,3-tetrol

C32H46O4S2 — CID 87509763

IUPAC2,4-bis[(2,6-ditert-butylthiopyran-4-ylidene)methyl]cyclobut-3-ene-1,1,2,3-tetrol
SMILESCC(C)(C)C1=CC(=CC2=C(O)C(O)(C=C3C=C(C(C)(C)C)SC(C(C)(C)C)=C3)C2(O)O)C=C(C(C)(C)C)S1
InChIInChI=1S/C32H46O4S2/c1-27(2,3)22-14-19(15-23(37-22)28(4,5)6)13-21-26(33)31(34,32(21,35)36)18-20-16-24(29(7,8)9)38-25(17-20)30(10,11)12/h13-18,33-36H,1-12H3
InChIKeyFJJLTRGFENNTFB-UHFFFAOYSA-N
MW558.85 g/mol
LogP8.29
Rot. Bonds2

About 2,4-bis[(2,6-ditert-butylthiopyran-4-ylidene)methyl]cyclobut-3-ene-1,1,2,3-tetrol

2,4-bis[(2,6-ditert-butylthiopyran-4-ylidene)methyl]cyclobut-3-ene-1,1,2,3-tetrol (PubChem CID 87509763) has the molecular formula C32H46O4S2 and a molecular weight of 558.85 g/mol. Its IUPAC name is 2,4-bis[(2,6-ditert-butylthiopyran-4-ylidene)methyl]cyclobut-3-ene-1,1,2,3-tetrol.

Molecular Properties

Compound Name2,4-bis[(2,6-ditert-butylthiopyran-4-ylidene)methyl]cyclobut-3-ene-1,1,2,3-tetrol
PubChem CID87509763
Molecular FormulaC32H46O4S2
Molecular Weight558.85 g/mol
Exact Mass558.28
IUPAC Name2,4-bis[(2,6-ditert-butylthiopyran-4-ylidene)methyl]cyclobut-3-ene-1,1,2,3-tetrol
SMILESCC(C)(C)C1=CC(=CC2=C(O)C(O)(C=C3C=C(C(C)(C)C)SC(C(C)(C)C)=C3)C2(O)O)C=C(C(C)(C)C)S1
InChIInChI=1S/C32H46O4S2/c1-27(2,3)22-14-19(15-23(37-22)28(4,5)6)13-21-26(33)31(34,32(21,35)36)18-20-16-24(29(7,8)9)38-25(17-20)30(10,11)12/h13-18,33-36H,1-12H3
InChIKeyFJJLTRGFENNTFB-UHFFFAOYSA-N
XLogP8.29
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.85
LogP ≤ 58.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[(2,6-ditert-butylthiopyran-4-ylidene)methyl]cyclobut-3-ene-1,1,2,3-tetrol?
The IUPAC name of 2,4-bis[(2,6-ditert-butylthiopyran-4-ylidene)methyl]cyclobut-3-ene-1,1,2,3-tetrol (CID 87509763) is 2,4-bis[(2,6-ditert-butylthiopyran-4-ylidene)methyl]cyclobut-3-ene-1,1,2,3-tetrol.
What is the SMILES notation for 2,4-bis[(2,6-ditert-butylthiopyran-4-ylidene)methyl]cyclobut-3-ene-1,1,2,3-tetrol?
The canonical SMILES for 2,4-bis[(2,6-ditert-butylthiopyran-4-ylidene)methyl]cyclobut-3-ene-1,1,2,3-tetrol is CC(C)(C)C1=CC(=CC2=C(O)C(O)(C=C3C=C(C(C)(C)C)SC(C(C)(C)C)=C3)C2(O)O)C=C(C(C)(C)C)S1.
What is the InChIKey of 2,4-bis[(2,6-ditert-butylthiopyran-4-ylidene)methyl]cyclobut-3-ene-1,1,2,3-tetrol?
The InChIKey is FJJLTRGFENNTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O4S2/c1-27(2,3)22-14-19(15-23(37-22)28(4,5)6)13-21-26(33)31(34,32(21,35)36)18-20-16-24(29(7,8)9)38-25(17-20)30(10,11)12/h13-18,33-36H,1-12H3.
What are the key properties of 2,4-bis[(2,6-ditert-butylthiopyran-4-ylidene)methyl]cyclobut-3-ene-1,1,2,3-tetrol?
2,4-bis[(2,6-ditert-butylthiopyran-4-ylidene)methyl]cyclobut-3-ene-1,1,2,3-tetrol has a molecular weight of 558.85 g/mol, XLogP of 8.29, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[(2,6-ditert-butylthiopyran-4-ylidene)methyl]cyclobut-3-ene-1,1,2,3-tetrol is sourced from PubChem (CID 87509763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).