(4-methyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)methylsulfanyl]acetate

C20H18O4S — CID 22830923

IUPAC(4-methyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)methylsulfanyl]acetate
SMILESCc1ccc(CSCC(=O)Oc2ccc3c(C)cc(=O)oc3c2)cc1
InChIInChI=1S/C20H18O4S/c1-13-3-5-15(6-4-13)11-25-12-20(22)23-16-7-8-17-14(2)9-19(21)24-18(17)10-16/h3-10H,11-12H2,1-2H3
InChIKeyYXXKBUJCEGVNCN-UHFFFAOYSA-N
MW354.43 g/mol
LogP4.25
Rot. Bonds5

About (4-methyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)methylsulfanyl]acetate

(4-methyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)methylsulfanyl]acetate (PubChem CID 22830923) has the molecular formula C20H18O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is (4-methyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)methylsulfanyl]acetate.

Molecular Properties

Compound Name(4-methyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)methylsulfanyl]acetate
PubChem CID22830923
Molecular FormulaC20H18O4S
Molecular Weight354.43 g/mol
Exact Mass354.09
IUPAC Name(4-methyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)methylsulfanyl]acetate
SMILESCc1ccc(CSCC(=O)Oc2ccc3c(C)cc(=O)oc3c2)cc1
InChIInChI=1S/C20H18O4S/c1-13-3-5-15(6-4-13)11-25-12-20(22)23-16-7-8-17-14(2)9-19(21)24-18(17)10-16/h3-10H,11-12H2,1-2H3
InChIKeyYXXKBUJCEGVNCN-UHFFFAOYSA-N
XLogP4.25
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methyl-2-oxochromen-7-yl) 3-(4-methylphenyl)sulfonylpropanoate
CID 24979814
(4-methyl-2-oxochromen-7-yl) 3-aminopropanoate chloride
CID 21180090
(4-methyl-2-oxochromen-7-yl) 2-(3,5-dimethylphenoxy)acetate
CID 7727595
(4-methyl-2-oxochromen-7-yl) 2-(4-methylpiperazin-1-yl)acetate
CID 166610984
(3,4-dimethylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 9097338
(4-methyl-2-oxochromen-7-yl) 2-(4-chlorophenoxy)acetate
CID 728525
(4-methyl-2-oxochromen-7-yl) 2-[4-(3,5-dimethylphenoxy)phenoxy]acetate
CID 18870497
N'-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-2-(4-methylphenoxy)acetohydrazide
CID 19166677
(4-methyl-2-oxochromen-7-yl) 2-methylpropanoate
CID 728527
(4-phenylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7909541
(3,4-dichlorophenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 1112325
(4-methyl-2-oxochromen-7-yl) 2-(2-methoxyphenyl)acetate
CID 9097847

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)methylsulfanyl]acetate?
The IUPAC name of (4-methyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)methylsulfanyl]acetate (CID 22830923) is (4-methyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)methylsulfanyl]acetate.
What is the SMILES notation for (4-methyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)methylsulfanyl]acetate?
The canonical SMILES for (4-methyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)methylsulfanyl]acetate is Cc1ccc(CSCC(=O)Oc2ccc3c(C)cc(=O)oc3c2)cc1.
What is the InChIKey of (4-methyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)methylsulfanyl]acetate?
The InChIKey is YXXKBUJCEGVNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4S/c1-13-3-5-15(6-4-13)11-25-12-20(22)23-16-7-8-17-14(2)9-19(21)24-18(17)10-16/h3-10H,11-12H2,1-2H3.
What are the key properties of (4-methyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)methylsulfanyl]acetate?
(4-methyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)methylsulfanyl]acetate has a molecular weight of 354.43 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)methylsulfanyl]acetate is sourced from PubChem (CID 22830923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).