methyl 2-[(2-acetyl-4,5-dihydrobenzo[g][1]benzothiol-7-yl)oxy]acetate

C17H16O4S — CID 143267988

IUPACmethyl 2-[(2-acetyl-4,5-dihydrobenzo[g][1]benzothiol-7-yl)oxy]acetate
SMILESCOC(=O)COc1ccc2c(c1)CCc1cc(C(C)=O)sc1-2
InChIInChI=1S/C17H16O4S/c1-10(18)15-8-12-4-3-11-7-13(21-9-16(19)20-2)5-6-14(11)17(12)22-15/h5-8H,3-4,9H2,1-2H3
InChIKeyMTFHIVCXDICMHR-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.27
Rot. Bonds4

About methyl 2-[(2-acetyl-4,5-dihydrobenzo[g][1]benzothiol-7-yl)oxy]acetate

methyl 2-[(2-acetyl-4,5-dihydrobenzo[g][1]benzothiol-7-yl)oxy]acetate (PubChem CID 143267988) has the molecular formula C17H16O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is methyl 2-[(2-acetyl-4,5-dihydrobenzo[g][1]benzothiol-7-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-acetyl-4,5-dihydrobenzo[g][1]benzothiol-7-yl)oxy]acetate
PubChem CID143267988
Molecular FormulaC17H16O4S
Molecular Weight316.38 g/mol
Exact Mass316.08
IUPAC Namemethyl 2-[(2-acetyl-4,5-dihydrobenzo[g][1]benzothiol-7-yl)oxy]acetate
SMILESCOC(=O)COc1ccc2c(c1)CCc1cc(C(C)=O)sc1-2
InChIInChI=1S/C17H16O4S/c1-10(18)15-8-12-4-3-11-7-13(21-9-16(19)20-2)5-6-14(11)17(12)22-15/h5-8H,3-4,9H2,1-2H3
InChIKeyMTFHIVCXDICMHR-UHFFFAOYSA-N
XLogP3.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[7-(oxolan-3-ylmethoxy)-4,5-dihydrobenzo[g][1]benzothiol-2-yl]ethanone
CID 143267922
methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 2739690
N-(2-acetamidoethyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 9465617
N-(4-ethoxyphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 7947543
methyl 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 43082820
1-(7-butyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)ethanone
CID 23117359
N-(4-fluorophenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 7947383
N-(2,4-dimethylphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 7947191
7-methoxy-N-(2-morpholin-4-ylethyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 31335998
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 8576767
N-(2-ethyl-6-methylphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 7900221
methyl 2-(7-ethoxy-9-oxofluoren-2-yl)oxyacetate
CID 740385

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-acetyl-4,5-dihydrobenzo[g][1]benzothiol-7-yl)oxy]acetate?
The IUPAC name of methyl 2-[(2-acetyl-4,5-dihydrobenzo[g][1]benzothiol-7-yl)oxy]acetate (CID 143267988) is methyl 2-[(2-acetyl-4,5-dihydrobenzo[g][1]benzothiol-7-yl)oxy]acetate.
What is the SMILES notation for methyl 2-[(2-acetyl-4,5-dihydrobenzo[g][1]benzothiol-7-yl)oxy]acetate?
The canonical SMILES for methyl 2-[(2-acetyl-4,5-dihydrobenzo[g][1]benzothiol-7-yl)oxy]acetate is COC(=O)COc1ccc2c(c1)CCc1cc(C(C)=O)sc1-2.
What is the InChIKey of methyl 2-[(2-acetyl-4,5-dihydrobenzo[g][1]benzothiol-7-yl)oxy]acetate?
The InChIKey is MTFHIVCXDICMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4S/c1-10(18)15-8-12-4-3-11-7-13(21-9-16(19)20-2)5-6-14(11)17(12)22-15/h5-8H,3-4,9H2,1-2H3.
What are the key properties of methyl 2-[(2-acetyl-4,5-dihydrobenzo[g][1]benzothiol-7-yl)oxy]acetate?
methyl 2-[(2-acetyl-4,5-dihydrobenzo[g][1]benzothiol-7-yl)oxy]acetate has a molecular weight of 316.38 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-acetyl-4,5-dihydrobenzo[g][1]benzothiol-7-yl)oxy]acetate is sourced from PubChem (CID 143267988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).