tert-butyl 3-(2-methoxyphenyl)sulfanylpropanoate

C14H20O3S — CID 113227654

IUPACtert-butyl 3-(2-methoxyphenyl)sulfanylpropanoate
SMILESCOc1ccccc1SCCC(=O)OC(C)(C)C
InChIInChI=1S/C14H20O3S/c1-14(2,3)17-13(15)9-10-18-12-8-6-5-7-11(12)16-4/h5-8H,9-10H2,1-4H3
InChIKeyNJKNATAFCIGMOJ-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.52
Rot. Bonds5

About tert-butyl 3-(2-methoxyphenyl)sulfanylpropanoate

tert-butyl 3-(2-methoxyphenyl)sulfanylpropanoate (PubChem CID 113227654) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is tert-butyl 3-(2-methoxyphenyl)sulfanylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-(2-methoxyphenyl)sulfanylpropanoate
PubChem CID113227654
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Nametert-butyl 3-(2-methoxyphenyl)sulfanylpropanoate
SMILESCOc1ccccc1SCCC(=O)OC(C)(C)C
InChIInChI=1S/C14H20O3S/c1-14(2,3)17-13(15)9-10-18-12-8-6-5-7-11(12)16-4/h5-8H,9-10H2,1-4H3
InChIKeyNJKNATAFCIGMOJ-UHFFFAOYSA-N
XLogP3.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(2-methoxyanilino)propanoate
CID 103231727
N-carbamoyl-3-(2-methoxyphenyl)sulfanylpropanamide
CID 47449102
methyl 3-(2-fluoro-3-methoxyphenyl)sulfanylpropanoate
CID 155035663
tert-butyl 4-amino-3-(2-methoxyphenyl)butanoate
CID 142451328
tert-butyl 4-cyano-4-(2-methoxyphenyl)butanoate
CID 142451263
2-ethoxy-4-(2-methoxyphenyl)sulfanylbutanoic acid
CID 63098622
tert-butyl 3-pyridin-4-ylsulfanylpropanoate
CID 116662596
N-(4-acetylphenyl)-3-(2-methoxyphenyl)sulfanylpropanamide
CID 60593778
(E)-6-(2-methoxyphenyl)sulfanylhex-3-en-2-one
CID 19902761
4-[2-(2-methoxyphenyl)sulfanylethoxy]benzoic acid
CID 20992099
tert-butyl 3-[2-(2-methoxyphenyl)ethylamino]propanoate
CID 106261776
tert-butyl (3S)-3-hydroxy-3-(2-methoxyphenyl)butanoate
CID 125467754

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-methoxyphenyl)sulfanylpropanoate?
The IUPAC name of tert-butyl 3-(2-methoxyphenyl)sulfanylpropanoate (CID 113227654) is tert-butyl 3-(2-methoxyphenyl)sulfanylpropanoate.
What is the SMILES notation for tert-butyl 3-(2-methoxyphenyl)sulfanylpropanoate?
The canonical SMILES for tert-butyl 3-(2-methoxyphenyl)sulfanylpropanoate is COc1ccccc1SCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(2-methoxyphenyl)sulfanylpropanoate?
The InChIKey is NJKNATAFCIGMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-14(2,3)17-13(15)9-10-18-12-8-6-5-7-11(12)16-4/h5-8H,9-10H2,1-4H3.
What are the key properties of tert-butyl 3-(2-methoxyphenyl)sulfanylpropanoate?
tert-butyl 3-(2-methoxyphenyl)sulfanylpropanoate has a molecular weight of 268.38 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-methoxyphenyl)sulfanylpropanoate is sourced from PubChem (CID 113227654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).