2-methyl-4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid

C24H28O2S — CID 11372430

IUPAC2-methyl-4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid
SMILESC/C(=C\c1ccc(C(=O)O)c(C)c1)c1ccc2c(c1)C(C)(C)CC(C)(C)S2
InChIInChI=1S/C24H28O2S/c1-15(11-17-7-9-19(22(25)26)16(2)12-17)18-8-10-21-20(13-18)23(3,4)14-24(5,6)27-21/h7-13H,14H2,1-6H3,(H,25,26)/b15-11+
InChIKeyLVNNQQUEBWKWOI-RVDMUPIBSA-N
MW380.55 g/mol
LogP6.81
Rot. Bonds3

About 2-methyl-4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid

2-methyl-4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid (PubChem CID 11372430) has the molecular formula C24H28O2S and a molecular weight of 380.55 g/mol. Its IUPAC name is 2-methyl-4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid
PubChem CID11372430
Molecular FormulaC24H28O2S
Molecular Weight380.55 g/mol
Exact Mass380.18
IUPAC Name2-methyl-4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid
SMILESC/C(=C\c1ccc(C(=O)O)c(C)c1)c1ccc2c(c1)C(C)(C)CC(C)(C)S2
InChIInChI=1S/C24H28O2S/c1-15(11-17-7-9-19(22(25)26)16(2)12-17)18-8-10-21-20(13-18)23(3,4)14-24(5,6)27-21/h7-13H,14H2,1-6H3,(H,25,26)/b15-11+
InChIKeyLVNNQQUEBWKWOI-RVDMUPIBSA-N
XLogP6.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.55
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid?
The IUPAC name of 2-methyl-4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid (CID 11372430) is 2-methyl-4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid.
What is the SMILES notation for 2-methyl-4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid?
The canonical SMILES for 2-methyl-4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid is C/C(=C\c1ccc(C(=O)O)c(C)c1)c1ccc2c(c1)C(C)(C)CC(C)(C)S2.
What is the InChIKey of 2-methyl-4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid?
The InChIKey is LVNNQQUEBWKWOI-RVDMUPIBSA-N. The full InChI is InChI=1S/C24H28O2S/c1-15(11-17-7-9-19(22(25)26)16(2)12-17)18-8-10-21-20(13-18)23(3,4)14-24(5,6)27-21/h7-13H,14H2,1-6H3,(H,25,26)/b15-11+.
What are the key properties of 2-methyl-4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid?
2-methyl-4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid has a molecular weight of 380.55 g/mol, XLogP of 6.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 11372430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).