ethyl 2-[4-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate

C14H21NO3S — CID 55240397

IUPACethyl 2-[4-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate
SMILESCCOC(=O)CSc1ccc(CNCCOC)cc1
InChIInChI=1S/C14H21NO3S/c1-3-18-14(16)11-19-13-6-4-12(5-7-13)10-15-8-9-17-2/h4-7,15H,3,8-11H2,1-2H3
InChIKeyRWRPNFGRMXWXEI-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.08
Rot. Bonds9

About ethyl 2-[4-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate

ethyl 2-[4-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate (PubChem CID 55240397) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is ethyl 2-[4-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[4-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate
PubChem CID55240397
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Nameethyl 2-[4-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate
SMILESCCOC(=O)CSc1ccc(CNCCOC)cc1
InChIInChI=1S/C14H21NO3S/c1-3-18-14(16)11-19-13-6-4-12(5-7-13)10-15-8-9-17-2/h4-7,15H,3,8-11H2,1-2H3
InChIKeyRWRPNFGRMXWXEI-UHFFFAOYSA-N
XLogP2.08
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[(tert-butylamino)methyl]phenyl]sulfanylacetate
CID 63808211
ethyl 2-[4-(aminomethyl)phenyl]sulfanylacetate
CID 63808556
ethyl 2-[3-(propylaminomethyl)phenyl]sulfanylacetate
CID 66349620
ethyl 2-(4-methoxyphenyl)sulfanylacetate
CID 1482371
2-methoxy-N-[[4-(2-methylpropylsulfanyl)phenyl]methyl]ethanamine
CID 63807612
2-methoxy-N-[[4-(3-methylbut-3-enylsulfanyl)phenyl]methyl]ethanamine
CID 114476934
methyl 2-[4-(methylaminomethyl)phenyl]sulfanylacetate
CID 63809087
N-(2-methoxyethyl)-N'-[(4-methylsulfanylphenyl)methyl]ethane-1,2-diamine
CID 113405500
2-methoxy-N-[[4-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]ethanamine
CID 63809189
methyl (E)-3-[4-(2-ethoxy-2-oxoethyl)sulfanylphenyl]prop-2-enoate
CID 10564709
4-[(2-methoxyethylamino)methyl]aniline
CID 22569430
4-[(2-methoxyethylamino)methyl]-N-methylbenzamide
CID 60732716

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate?
The IUPAC name of ethyl 2-[4-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate (CID 55240397) is ethyl 2-[4-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[4-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[4-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate is CCOC(=O)CSc1ccc(CNCCOC)cc1.
What is the InChIKey of ethyl 2-[4-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate?
The InChIKey is RWRPNFGRMXWXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-3-18-14(16)11-19-13-6-4-12(5-7-13)10-15-8-9-17-2/h4-7,15H,3,8-11H2,1-2H3.
What are the key properties of ethyl 2-[4-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate?
ethyl 2-[4-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate has a molecular weight of 283.39 g/mol, XLogP of 2.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate is sourced from PubChem (CID 55240397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).