2,3-bis[(3-hydroxy-2,6-dimethyl-4-prop-2-enylphenyl)methyl]benzene-1,4-dicarbothioic S-acid

C32H34O4S2 — CID 88840751

IUPAC2,3-bis[(3-hydroxy-2,6-dimethyl-4-prop-2-enylphenyl)methyl]benzene-1,4-dicarbothioic S-acid
SMILESC=CCc1cc(C)c(Cc2c(C(=O)S)ccc(C(=O)S)c2Cc2c(C)cc(CC=C)c(O)c2C)c(C)c1O
InChIInChI=1S/C32H34O4S2/c1-7-9-21-13-17(3)25(19(5)29(21)33)15-27-23(31(35)37)11-12-24(32(36)38)28(27)16-26-18(4)14-22(10-8-2)30(34)20(26)6/h7-8,11-14,33-34H,1-2,9-10,15-16H2,3-6H3,(H,35,37)(H,36,38)
InChIKeyZXHZJQQGTDJPIV-UHFFFAOYSA-N
MW546.75 g/mol
LogP7.11
Rot. Bonds10

About 2,3-bis[(3-hydroxy-2,6-dimethyl-4-prop-2-enylphenyl)methyl]benzene-1,4-dicarbothioic S-acid

2,3-bis[(3-hydroxy-2,6-dimethyl-4-prop-2-enylphenyl)methyl]benzene-1,4-dicarbothioic S-acid (PubChem CID 88840751) has the molecular formula C32H34O4S2 and a molecular weight of 546.75 g/mol. Its IUPAC name is 2,3-bis[(3-hydroxy-2,6-dimethyl-4-prop-2-enylphenyl)methyl]benzene-1,4-dicarbothioic S-acid.

Molecular Properties

Compound Name2,3-bis[(3-hydroxy-2,6-dimethyl-4-prop-2-enylphenyl)methyl]benzene-1,4-dicarbothioic S-acid
PubChem CID88840751
Molecular FormulaC32H34O4S2
Molecular Weight546.75 g/mol
Exact Mass546.19
IUPAC Name2,3-bis[(3-hydroxy-2,6-dimethyl-4-prop-2-enylphenyl)methyl]benzene-1,4-dicarbothioic S-acid
SMILESC=CCc1cc(C)c(Cc2c(C(=O)S)ccc(C(=O)S)c2Cc2c(C)cc(CC=C)c(O)c2C)c(C)c1O
InChIInChI=1S/C32H34O4S2/c1-7-9-21-13-17(3)25(19(5)29(21)33)15-27-23(31(35)37)11-12-24(32(36)38)28(27)16-26-18(4)14-22(10-8-2)30(34)20(26)6/h7-8,11-14,33-34H,1-2,9-10,15-16H2,3-6H3,(H,35,37)(H,36,38)
InChIKeyZXHZJQQGTDJPIV-UHFFFAOYSA-N
XLogP7.11
TPSA74.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.75
LogP ≤ 57.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(3-hydroxy-2,6-dimethyl-4-prop-2-enylphenyl)methyl]benzene-1,4-dicarbothioic S-acid?
The IUPAC name of 2,3-bis[(3-hydroxy-2,6-dimethyl-4-prop-2-enylphenyl)methyl]benzene-1,4-dicarbothioic S-acid (CID 88840751) is 2,3-bis[(3-hydroxy-2,6-dimethyl-4-prop-2-enylphenyl)methyl]benzene-1,4-dicarbothioic S-acid.
What is the SMILES notation for 2,3-bis[(3-hydroxy-2,6-dimethyl-4-prop-2-enylphenyl)methyl]benzene-1,4-dicarbothioic S-acid?
The canonical SMILES for 2,3-bis[(3-hydroxy-2,6-dimethyl-4-prop-2-enylphenyl)methyl]benzene-1,4-dicarbothioic S-acid is C=CCc1cc(C)c(Cc2c(C(=O)S)ccc(C(=O)S)c2Cc2c(C)cc(CC=C)c(O)c2C)c(C)c1O.
What is the InChIKey of 2,3-bis[(3-hydroxy-2,6-dimethyl-4-prop-2-enylphenyl)methyl]benzene-1,4-dicarbothioic S-acid?
The InChIKey is ZXHZJQQGTDJPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O4S2/c1-7-9-21-13-17(3)25(19(5)29(21)33)15-27-23(31(35)37)11-12-24(32(36)38)28(27)16-26-18(4)14-22(10-8-2)30(34)20(26)6/h7-8,11-14,33-34H,1-2,9-10,15-16H2,3-6H3,(H,35,37)(H,36,38).
What are the key properties of 2,3-bis[(3-hydroxy-2,6-dimethyl-4-prop-2-enylphenyl)methyl]benzene-1,4-dicarbothioic S-acid?
2,3-bis[(3-hydroxy-2,6-dimethyl-4-prop-2-enylphenyl)methyl]benzene-1,4-dicarbothioic S-acid has a molecular weight of 546.75 g/mol, XLogP of 7.11, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(3-hydroxy-2,6-dimethyl-4-prop-2-enylphenyl)methyl]benzene-1,4-dicarbothioic S-acid is sourced from PubChem (CID 88840751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).