methyl 2-[3-chloro-4-(ethylaminomethyl)phenyl]sulfanylacetate

C12H16ClNO2S — CID 114064963

IUPACmethyl 2-[3-chloro-4-(ethylaminomethyl)phenyl]sulfanylacetate
SMILESCCNCc1ccc(SCC(=O)OC)cc1Cl
InChIInChI=1S/C12H16ClNO2S/c1-3-14-7-9-4-5-10(6-11(9)13)17-8-12(15)16-2/h4-6,14H,3,7-8H2,1-2H3
InChIKeyTZRNABSITLZJLO-UHFFFAOYSA-N
MW273.79 g/mol
LogP2.71
Rot. Bonds6

About methyl 2-[3-chloro-4-(ethylaminomethyl)phenyl]sulfanylacetate

methyl 2-[3-chloro-4-(ethylaminomethyl)phenyl]sulfanylacetate (PubChem CID 114064963) has the molecular formula C12H16ClNO2S and a molecular weight of 273.79 g/mol. Its IUPAC name is methyl 2-[3-chloro-4-(ethylaminomethyl)phenyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[3-chloro-4-(ethylaminomethyl)phenyl]sulfanylacetate
PubChem CID114064963
Molecular FormulaC12H16ClNO2S
Molecular Weight273.79 g/mol
Exact Mass273.06
IUPAC Namemethyl 2-[3-chloro-4-(ethylaminomethyl)phenyl]sulfanylacetate
SMILESCCNCc1ccc(SCC(=O)OC)cc1Cl
InChIInChI=1S/C12H16ClNO2S/c1-3-14-7-9-4-5-10(6-11(9)13)17-8-12(15)16-2/h4-6,14H,3,7-8H2,1-2H3
InChIKeyTZRNABSITLZJLO-UHFFFAOYSA-N
XLogP2.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.79
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[3-chloro-4-(ethylaminomethyl)phenyl]sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[4-(ethylaminomethyl)-3-methylphenyl]sulfanylacetate
CID 63809966
2-[3-chloro-4-(ethylaminomethyl)phenyl]sulfanyl-N,N-dimethylacetamide
CID 114234761
methyl 2-[2-(ethylaminomethyl)-4-methylphenyl]sulfanylacetate
CID 114055409
2,4-bis[(2-methoxy-2-oxoethyl)sulfanyl]phenolate
CID 19356368
methyl 2-[3-chloro-2-(ethylaminomethyl)phenyl]sulfanylacetate
CID 63807317
methyl 2-[3-bromo-4-[(cyclopropylamino)methyl]phenyl]sulfanylacetate
CID 114061088
methyl 2-[5-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate
CID 114864370
3-chloro-4-(ethylaminomethyl)benzoic acid
CID 117219883
methyl 2-[(2-chloro-4-fluorophenyl)methylamino]acetate
CID 28567058
methyl 2-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylacetate
CID 114864378
3-[3-chloro-4-(propylaminomethyl)phenyl]sulfanylpropan-1-ol
CID 114064990
methyl 2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetate
CID 4053646

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-chloro-4-(ethylaminomethyl)phenyl]sulfanylacetate?
The IUPAC name of methyl 2-[3-chloro-4-(ethylaminomethyl)phenyl]sulfanylacetate (CID 114064963) is methyl 2-[3-chloro-4-(ethylaminomethyl)phenyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[3-chloro-4-(ethylaminomethyl)phenyl]sulfanylacetate?
The canonical SMILES for methyl 2-[3-chloro-4-(ethylaminomethyl)phenyl]sulfanylacetate is CCNCc1ccc(SCC(=O)OC)cc1Cl.
What is the InChIKey of methyl 2-[3-chloro-4-(ethylaminomethyl)phenyl]sulfanylacetate?
The InChIKey is TZRNABSITLZJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2S/c1-3-14-7-9-4-5-10(6-11(9)13)17-8-12(15)16-2/h4-6,14H,3,7-8H2,1-2H3.
What are the key properties of methyl 2-[3-chloro-4-(ethylaminomethyl)phenyl]sulfanylacetate?
methyl 2-[3-chloro-4-(ethylaminomethyl)phenyl]sulfanylacetate has a molecular weight of 273.79 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-chloro-4-(ethylaminomethyl)phenyl]sulfanylacetate is sourced from PubChem (CID 114064963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).