2-methylsulfanylethyl 3-methoxy-4-phenylmethoxybenzoate

C18H20O4S — CID 86977014

IUPAC2-methylsulfanylethyl 3-methoxy-4-phenylmethoxybenzoate
SMILESCOc1cc(C(=O)OCCSC)ccc1OCc1ccccc1
InChIInChI=1S/C18H20O4S/c1-20-17-12-15(18(19)21-10-11-23-2)8-9-16(17)22-13-14-6-4-3-5-7-14/h3-9,12H,10-11,13H2,1-2H3
InChIKeyREJHWCDJIQYPHQ-UHFFFAOYSA-N
MW332.42 g/mol
LogP3.79
Rot. Bonds8

About 2-methylsulfanylethyl 3-methoxy-4-phenylmethoxybenzoate

2-methylsulfanylethyl 3-methoxy-4-phenylmethoxybenzoate (PubChem CID 86977014) has the molecular formula C18H20O4S and a molecular weight of 332.42 g/mol. Its IUPAC name is 2-methylsulfanylethyl 3-methoxy-4-phenylmethoxybenzoate.

Molecular Properties

Compound Name2-methylsulfanylethyl 3-methoxy-4-phenylmethoxybenzoate
PubChem CID86977014
Molecular FormulaC18H20O4S
Molecular Weight332.42 g/mol
Exact Mass332.11
IUPAC Name2-methylsulfanylethyl 3-methoxy-4-phenylmethoxybenzoate
SMILESCOc1cc(C(=O)OCCSC)ccc1OCc1ccccc1
InChIInChI=1S/C18H20O4S/c1-20-17-12-15(18(19)21-10-11-23-2)8-9-16(17)22-13-14-6-4-3-5-7-14/h3-9,12H,10-11,13H2,1-2H3
InChIKeyREJHWCDJIQYPHQ-UHFFFAOYSA-N
XLogP3.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

prop-2-ynyl 3-methoxy-4-phenylmethoxybenzoate
CID 91681830
N,N-dimethylmethanamine;methyl 3-methoxy-4-phenylmethoxybenzoate
CID 145103744
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3-methoxy-4-phenylmethoxybenzoate
CID 161168989
2-methylsulfanylethyl (4S)-4-(3-methoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102950
(2-anilino-2-oxoethyl) 3-methoxy-4-phenylmethoxybenzoate
CID 7196850
(2-oxo-2-propan-2-yloxyethyl) 3-methoxy-4-phenylmethoxybenzoate
CID 55441877
[2-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate
CID 76808693
methylsulfanylmethyl 3,4-dimethoxybenzoate
CID 70677984
(4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate
CID 2454256
[2-oxo-2-(propan-2-ylamino)ethyl] 3-methoxy-4-phenylmethoxybenzoate
CID 55306280
4-methoxy-3-phenylmethoxybenzamide
CID 22467475
butan-2-yl 3-methoxy-4-phenylmethoxybenzoate
CID 82186247

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylethyl 3-methoxy-4-phenylmethoxybenzoate?
The IUPAC name of 2-methylsulfanylethyl 3-methoxy-4-phenylmethoxybenzoate (CID 86977014) is 2-methylsulfanylethyl 3-methoxy-4-phenylmethoxybenzoate.
What is the SMILES notation for 2-methylsulfanylethyl 3-methoxy-4-phenylmethoxybenzoate?
The canonical SMILES for 2-methylsulfanylethyl 3-methoxy-4-phenylmethoxybenzoate is COc1cc(C(=O)OCCSC)ccc1OCc1ccccc1.
What is the InChIKey of 2-methylsulfanylethyl 3-methoxy-4-phenylmethoxybenzoate?
The InChIKey is REJHWCDJIQYPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4S/c1-20-17-12-15(18(19)21-10-11-23-2)8-9-16(17)22-13-14-6-4-3-5-7-14/h3-9,12H,10-11,13H2,1-2H3.
What are the key properties of 2-methylsulfanylethyl 3-methoxy-4-phenylmethoxybenzoate?
2-methylsulfanylethyl 3-methoxy-4-phenylmethoxybenzoate has a molecular weight of 332.42 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethyl 3-methoxy-4-phenylmethoxybenzoate is sourced from PubChem (CID 86977014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).