(7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methylphenyl)sulfanylacetate

C19H16O5S — CID 7675933

IUPAC(7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCc2cc(=O)oc3cc(O)ccc23)cc1
InChIInChI=1S/C19H16O5S/c1-12-2-5-15(6-3-12)25-11-19(22)23-10-13-8-18(21)24-17-9-14(20)4-7-16(13)17/h2-9,20H,10-11H2,1H3
InChIKeySSRVTAKVVWZRRM-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.64
Rot. Bonds5

About (7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methylphenyl)sulfanylacetate

(7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methylphenyl)sulfanylacetate (PubChem CID 7675933) has the molecular formula C19H16O5S and a molecular weight of 356.40 g/mol. Its IUPAC name is (7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name(7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methylphenyl)sulfanylacetate
PubChem CID7675933
Molecular FormulaC19H16O5S
Molecular Weight356.40 g/mol
Exact Mass356.07
IUPAC Name(7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCc2cc(=O)oc3cc(O)ccc23)cc1
InChIInChI=1S/C19H16O5S/c1-12-2-5-15(6-3-12)25-11-19(22)23-10-13-8-18(21)24-17-9-14(20)4-7-16(13)17/h2-9,20H,10-11H2,1H3
InChIKeySSRVTAKVVWZRRM-UHFFFAOYSA-N
XLogP3.64
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7-methyl-2-oxochromen-4-yl)methyl 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7414844
(7-methoxy-2-oxochromen-4-yl)methyl 2-phenylsulfanylacetate
CID 4544422
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-phenylsulfanylacetate
CID 40619628
(7-methoxy-2-oxochromen-4-yl)methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 8852922
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chloro-2,6-dimethylphenoxy)acetate
CID 8631396
7-methyl-4-[(4-methylphenyl)sulfanylmethyl]chromen-2-one
CID 16528189
methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate
CID 5395514
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,3-dimethylphenoxy)acetate
CID 7981980
(7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953183
ethyl 1-[2-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 8979388
(7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-amino-3-[[(2R)-2-amino-3-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-3-oxopropyl]disulfanyl]propanoate
CID 42605597
ethyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetate
CID 11609010

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methylphenyl)sulfanylacetate?
The IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methylphenyl)sulfanylacetate (CID 7675933) is (7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methylphenyl)sulfanylacetate.
What is the SMILES notation for (7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methylphenyl)sulfanylacetate?
The canonical SMILES for (7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methylphenyl)sulfanylacetate is Cc1ccc(SCC(=O)OCc2cc(=O)oc3cc(O)ccc23)cc1.
What is the InChIKey of (7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methylphenyl)sulfanylacetate?
The InChIKey is SSRVTAKVVWZRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O5S/c1-12-2-5-15(6-3-12)25-11-19(22)23-10-13-8-18(21)24-17-9-14(20)4-7-16(13)17/h2-9,20H,10-11H2,1H3.
What are the key properties of (7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methylphenyl)sulfanylacetate?
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methylphenyl)sulfanylacetate has a molecular weight of 356.40 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methylphenyl)sulfanylacetate is sourced from PubChem (CID 7675933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).