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

C13H18ClNO3S — CID 114864381

IUPACmethyl 2-[4-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate
SMILESCOCCNCc1cc(Cl)ccc1SCC(=O)OC
InChIInChI=1S/C13H18ClNO3S/c1-17-6-5-15-8-10-7-11(14)3-4-12(10)19-9-13(16)18-2/h3-4,7,15H,5-6,8-9H2,1-2H3
InChIKeyOWLQWBUXWDXBRD-UHFFFAOYSA-N
MW303.81 g/mol
LogP2.34
Rot. Bonds8

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

methyl 2-[4-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate (PubChem CID 114864381) has the molecular formula C13H18ClNO3S and a molecular weight of 303.81 g/mol. Its IUPAC name is methyl 2-[4-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[4-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate
PubChem CID114864381
Molecular FormulaC13H18ClNO3S
Molecular Weight303.81 g/mol
Exact Mass303.07
IUPAC Namemethyl 2-[4-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate
SMILESCOCCNCc1cc(Cl)ccc1SCC(=O)OC
InChIInChI=1S/C13H18ClNO3S/c1-17-6-5-15-8-10-7-11(14)3-4-12(10)19-9-13(16)18-2/h3-4,7,15H,5-6,8-9H2,1-2H3
InChIKeyOWLQWBUXWDXBRD-UHFFFAOYSA-N
XLogP2.34
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 52.34
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

methyl 2-[5-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate
CID 114864370
methyl 2-[4-chloro-2-(hydroxymethyl)phenyl]sulfanylacetate
CID 114865527
3-[4-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-2-methylpropan-1-ol
CID 114864971
methyl 2-[4-chloro-2-[(2-methoxyethylamino)methyl]phenoxy]acetate
CID 63058240
2-[2-[(2-methoxyethylamino)methyl]-4-methylphenyl]sulfanylacetamide
CID 114231448
methyl 2-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylacetate
CID 114864378
N-[(4-chloro-2-ethylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 114863829
N-[[5-chloro-2-(2-methylfuran-3-yl)sulfanylphenyl]methyl]-2-methoxyethanamine
CID 107783189
methyl 2-[2-(ethylaminomethyl)-4-methylphenyl]sulfanylacetate
CID 114055409
N-[[5-chloro-2-(oxetan-3-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 114865012
N-[[5-chloro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 114864733
N-[(2-bromo-5-chlorophenyl)methyl]-2-methoxyethanamine
CID 66161623

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate?
The IUPAC name of methyl 2-[4-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate (CID 114864381) is methyl 2-[4-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[4-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate?
The canonical SMILES for methyl 2-[4-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate is COCCNCc1cc(Cl)ccc1SCC(=O)OC.
What is the InChIKey of methyl 2-[4-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate?
The InChIKey is OWLQWBUXWDXBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3S/c1-17-6-5-15-8-10-7-11(14)3-4-12(10)19-9-13(16)18-2/h3-4,7,15H,5-6,8-9H2,1-2H3.
What are the key properties of methyl 2-[4-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate?
methyl 2-[4-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate has a molecular weight of 303.81 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate is sourced from PubChem (CID 114864381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).