2,4-bis[(2,6-dimethylthiopyran-4-ylidene)methyl]cyclobutane-1,3-diolate

C20H22O2S2-2 — CID 22892734

IUPAC2,4-bis[(2,6-dimethylthiopyran-4-ylidene)methyl]cyclobutane-1,3-diolate
SMILESCC1=CC(=CC2C([O-])C(C=C3C=C(C)SC(C)=C3)C2[O-])C=C(C)S1
InChIInChI=1S/C20H22O2S2/c1-11-5-15(6-12(2)23-11)9-17-19(21)18(20(17)22)10-16-7-13(3)24-14(4)8-16/h5-10,17-20H,1-4H3/q-2
InChIKeyHMGKDXHVLALKNK-UHFFFAOYSA-N
MW358.53 g/mol
LogP3.65
Rot. Bonds2

About 2,4-bis[(2,6-dimethylthiopyran-4-ylidene)methyl]cyclobutane-1,3-diolate

2,4-bis[(2,6-dimethylthiopyran-4-ylidene)methyl]cyclobutane-1,3-diolate (PubChem CID 22892734) has the molecular formula C20H22O2S2-2 and a molecular weight of 358.53 g/mol. Its IUPAC name is 2,4-bis[(2,6-dimethylthiopyran-4-ylidene)methyl]cyclobutane-1,3-diolate.

Molecular Properties

Compound Name2,4-bis[(2,6-dimethylthiopyran-4-ylidene)methyl]cyclobutane-1,3-diolate
PubChem CID22892734
Molecular FormulaC20H22O2S2-2
Molecular Weight358.53 g/mol
Exact Mass358.11
IUPAC Name2,4-bis[(2,6-dimethylthiopyran-4-ylidene)methyl]cyclobutane-1,3-diolate
SMILESCC1=CC(=CC2C([O-])C(C=C3C=C(C)SC(C)=C3)C2[O-])C=C(C)S1
InChIInChI=1S/C20H22O2S2/c1-11-5-15(6-12(2)23-11)9-17-19(21)18(20(17)22)10-16-7-13(3)24-14(4)8-16/h5-10,17-20H,1-4H3/q-2
InChIKeyHMGKDXHVLALKNK-UHFFFAOYSA-N
XLogP3.65
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[(2,6-dimethylthiopyran-4-ylidene)methyl]cyclobutane-1,3-diolate?
The IUPAC name of 2,4-bis[(2,6-dimethylthiopyran-4-ylidene)methyl]cyclobutane-1,3-diolate (CID 22892734) is 2,4-bis[(2,6-dimethylthiopyran-4-ylidene)methyl]cyclobutane-1,3-diolate.
What is the SMILES notation for 2,4-bis[(2,6-dimethylthiopyran-4-ylidene)methyl]cyclobutane-1,3-diolate?
The canonical SMILES for 2,4-bis[(2,6-dimethylthiopyran-4-ylidene)methyl]cyclobutane-1,3-diolate is CC1=CC(=CC2C([O-])C(C=C3C=C(C)SC(C)=C3)C2[O-])C=C(C)S1.
What is the InChIKey of 2,4-bis[(2,6-dimethylthiopyran-4-ylidene)methyl]cyclobutane-1,3-diolate?
The InChIKey is HMGKDXHVLALKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O2S2/c1-11-5-15(6-12(2)23-11)9-17-19(21)18(20(17)22)10-16-7-13(3)24-14(4)8-16/h5-10,17-20H,1-4H3/q-2.
What are the key properties of 2,4-bis[(2,6-dimethylthiopyran-4-ylidene)methyl]cyclobutane-1,3-diolate?
2,4-bis[(2,6-dimethylthiopyran-4-ylidene)methyl]cyclobutane-1,3-diolate has a molecular weight of 358.53 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[(2,6-dimethylthiopyran-4-ylidene)methyl]cyclobutane-1,3-diolate is sourced from PubChem (CID 22892734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).