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

C24H28O2S — CID 14776662

IUPACmethyl 4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C(\C)c2ccc3c(c2)C(C)(C)CC(C)(C)S3)cc1
InChIInChI=1S/C24H28O2S/c1-16(13-17-7-9-18(10-8-17)22(25)26-6)19-11-12-21-20(14-19)23(2,3)15-24(4,5)27-21/h7-14H,15H2,1-6H3/b16-13+
InChIKeyCLUAQQDHHBGVEE-DTQAZKPQSA-N
MW380.55 g/mol
LogP6.59
Rot. Bonds3

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

methyl 4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoate (PubChem CID 14776662) has the molecular formula C24H28O2S and a molecular weight of 380.55 g/mol. Its IUPAC name is methyl 4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoate
PubChem CID14776662
Molecular FormulaC24H28O2S
Molecular Weight380.55 g/mol
Exact Mass380.18
IUPAC Namemethyl 4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C(\C)c2ccc3c(c2)C(C)(C)CC(C)(C)S3)cc1
InChIInChI=1S/C24H28O2S/c1-16(13-17-7-9-18(10-8-17)22(25)26-6)19-11-12-21-20(14-19)23(2,3)15-24(4,5)27-21/h7-14H,15H2,1-6H3/b16-13+
InChIKeyCLUAQQDHHBGVEE-DTQAZKPQSA-N
XLogP6.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.55
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoate (CID 14776662) is methyl 4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoate is COC(=O)c1ccc(/C=C(\C)c2ccc3c(c2)C(C)(C)CC(C)(C)S3)cc1.
What is the InChIKey of methyl 4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoate?
The InChIKey is CLUAQQDHHBGVEE-DTQAZKPQSA-N. The full InChI is InChI=1S/C24H28O2S/c1-16(13-17-7-9-18(10-8-17)22(25)26-6)19-11-12-21-20(14-19)23(2,3)15-24(4,5)27-21/h7-14H,15H2,1-6H3/b16-13+.
What are the key properties of methyl 4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoate?
methyl 4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoate has a molecular weight of 380.55 g/mol, XLogP of 6.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoate is sourced from PubChem (CID 14776662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).