2-[(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)oxycarbonyl]benzoic acid

C21H22O4S — CID 54340470

IUPAC2-[(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)oxycarbonyl]benzoic acid
SMILESCC1(C)CC(C)(C)c2cc(OC(=O)c3ccccc3C(=O)O)ccc2S1
InChIInChI=1S/C21H22O4S/c1-20(2)12-21(3,4)26-17-10-9-13(11-16(17)20)25-19(24)15-8-6-5-7-14(15)18(22)23/h5-11H,12H2,1-4H3,(H,22,23)
InChIKeyTYOQMTSMFLELMK-UHFFFAOYSA-N
MW370.47 g/mol
LogP5.16
Rot. Bonds3

About 2-[(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)oxycarbonyl]benzoic acid

2-[(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)oxycarbonyl]benzoic acid (PubChem CID 54340470) has the molecular formula C21H22O4S and a molecular weight of 370.47 g/mol. Its IUPAC name is 2-[(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)oxycarbonyl]benzoic acid.

Molecular Properties

Compound Name2-[(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)oxycarbonyl]benzoic acid
PubChem CID54340470
Molecular FormulaC21H22O4S
Molecular Weight370.47 g/mol
Exact Mass370.12
IUPAC Name2-[(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)oxycarbonyl]benzoic acid
SMILESCC1(C)CC(C)(C)c2cc(OC(=O)c3ccccc3C(=O)O)ccc2S1
InChIInChI=1S/C21H22O4S/c1-20(2)12-21(3,4)26-17-10-9-13(11-16(17)20)25-19(24)15-8-6-5-7-14(15)18(22)23/h5-11H,12H2,1-4H3,(H,22,23)
InChIKeyTYOQMTSMFLELMK-UHFFFAOYSA-N
XLogP5.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.47
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)oxycarbonyl]benzoic acid?
The IUPAC name of 2-[(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)oxycarbonyl]benzoic acid (CID 54340470) is 2-[(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)oxycarbonyl]benzoic acid.
What is the SMILES notation for 2-[(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)oxycarbonyl]benzoic acid?
The canonical SMILES for 2-[(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)oxycarbonyl]benzoic acid is CC1(C)CC(C)(C)c2cc(OC(=O)c3ccccc3C(=O)O)ccc2S1.
What is the InChIKey of 2-[(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)oxycarbonyl]benzoic acid?
The InChIKey is TYOQMTSMFLELMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4S/c1-20(2)12-21(3,4)26-17-10-9-13(11-16(17)20)25-19(24)15-8-6-5-7-14(15)18(22)23/h5-11H,12H2,1-4H3,(H,22,23).
What are the key properties of 2-[(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)oxycarbonyl]benzoic acid?
2-[(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)oxycarbonyl]benzoic acid has a molecular weight of 370.47 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)oxycarbonyl]benzoic acid is sourced from PubChem (CID 54340470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).