benzyl 2-(4-methylphenyl)sulfanylacetate

C16H16O2S — CID 162405759

IUPACbenzyl 2-(4-methylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C16H16O2S/c1-13-7-9-15(10-8-13)19-12-16(17)18-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3
InChIKeyBNUYVUDFFDJOFE-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.83
Rot. Bonds5

About benzyl 2-(4-methylphenyl)sulfanylacetate

benzyl 2-(4-methylphenyl)sulfanylacetate (PubChem CID 162405759) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is benzyl 2-(4-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Namebenzyl 2-(4-methylphenyl)sulfanylacetate
PubChem CID162405759
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC Namebenzyl 2-(4-methylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C16H16O2S/c1-13-7-9-15(10-8-13)19-12-16(17)18-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3
InChIKeyBNUYVUDFFDJOFE-UHFFFAOYSA-N
XLogP3.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 2-(4-cyanophenyl)sulfanylacetate
CID 22666601
(4-methoxyphenyl)methyl 2-phenylsulfanylacetate
CID 533038
(4-chlorophenyl)methyl 2-phenylsulfanylacetate
CID 533039
benzyl 2-[(4-methylphenyl)sulfanylamino]acetate
CID 129047980
benzyl 2-methylsulfanylacetate
CID 89146896
benzyl 2-(3-aminophenyl)sulfanylacetate
CID 69441434
ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate
CID 4101849
benzyl 2-[4-(N-[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]anilino)phenyl]sulfanylacetate
CID 134394988
2-benzylsulfanyl-N'-[2-(4-methylphenyl)sulfanylacetyl]acetohydrazide
CID 9418190
benzyl 2-[[5-(4-methylphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7566640
benzyl N-(4-methylphenyl)sulfanylcarbamate
CID 176654610
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-phenylsulfanylacetate
CID 7630193

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(4-methylphenyl)sulfanylacetate?
The IUPAC name of benzyl 2-(4-methylphenyl)sulfanylacetate (CID 162405759) is benzyl 2-(4-methylphenyl)sulfanylacetate.
What is the SMILES notation for benzyl 2-(4-methylphenyl)sulfanylacetate?
The canonical SMILES for benzyl 2-(4-methylphenyl)sulfanylacetate is Cc1ccc(SCC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-(4-methylphenyl)sulfanylacetate?
The InChIKey is BNUYVUDFFDJOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2S/c1-13-7-9-15(10-8-13)19-12-16(17)18-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3.
What are the key properties of benzyl 2-(4-methylphenyl)sulfanylacetate?
benzyl 2-(4-methylphenyl)sulfanylacetate has a molecular weight of 272.37 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4-methylphenyl)sulfanylacetate is sourced from PubChem (CID 162405759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).