methyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-(hydroxymethyl)benzoate

C22H22O3S — CID 137404740

IUPACmethyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-(hydroxymethyl)benzoate
SMILESCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)cc1CO
InChIInChI=1S/C22H22O3S/c1-22(2)10-11-26-20-9-7-16(13-19(20)22)5-4-15-6-8-18(21(24)25-3)17(12-15)14-23/h6-9,12-13,23H,10-11,14H2,1-3H3
InChIKeySTYBTBWGZKHPPP-UHFFFAOYSA-N
MW366.48 g/mol
LogP4.14
Rot. Bonds2

About methyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-(hydroxymethyl)benzoate

methyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-(hydroxymethyl)benzoate (PubChem CID 137404740) has the molecular formula C22H22O3S and a molecular weight of 366.48 g/mol. Its IUPAC name is methyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-(hydroxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-(hydroxymethyl)benzoate
PubChem CID137404740
Molecular FormulaC22H22O3S
Molecular Weight366.48 g/mol
Exact Mass366.13
IUPAC Namemethyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-(hydroxymethyl)benzoate
SMILESCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)cc1CO
InChIInChI=1S/C22H22O3S/c1-22(2)10-11-26-20-9-7-16(13-19(20)22)5-4-15-6-8-18(21(24)25-3)17(12-15)14-23/h6-9,12-13,23H,10-11,14H2,1-3H3
InChIKeySTYBTBWGZKHPPP-UHFFFAOYSA-N
XLogP4.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-(hydroxymethyl)benzoate?
The IUPAC name of methyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-(hydroxymethyl)benzoate (CID 137404740) is methyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-(hydroxymethyl)benzoate.
What is the SMILES notation for methyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-(hydroxymethyl)benzoate?
The canonical SMILES for methyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-(hydroxymethyl)benzoate is COC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)cc1CO.
What is the InChIKey of methyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-(hydroxymethyl)benzoate?
The InChIKey is STYBTBWGZKHPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O3S/c1-22(2)10-11-26-20-9-7-16(13-19(20)22)5-4-15-6-8-18(21(24)25-3)17(12-15)14-23/h6-9,12-13,23H,10-11,14H2,1-3H3.
What are the key properties of methyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-(hydroxymethyl)benzoate?
methyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-(hydroxymethyl)benzoate has a molecular weight of 366.48 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-(hydroxymethyl)benzoate is sourced from PubChem (CID 137404740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).