methyl 3-[chlorosulfanyl(3-phenoxypropyl)amino]propanoate

C13H18ClNO3S — CID 54562134

IUPACmethyl 3-[chlorosulfanyl(3-phenoxypropyl)amino]propanoate
SMILESCOC(=O)CCN(CCCOc1ccccc1)SCl
InChIInChI=1S/C13H18ClNO3S/c1-17-13(16)8-10-15(19-14)9-5-11-18-12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3
InChIKeyZRHUNSDVOYFITA-UHFFFAOYSA-N
MW303.81 g/mol
LogP3.12
Rot. Bonds9

About methyl 3-[chlorosulfanyl(3-phenoxypropyl)amino]propanoate

methyl 3-[chlorosulfanyl(3-phenoxypropyl)amino]propanoate (PubChem CID 54562134) has the molecular formula C13H18ClNO3S and a molecular weight of 303.81 g/mol. Its IUPAC name is methyl 3-[chlorosulfanyl(3-phenoxypropyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[chlorosulfanyl(3-phenoxypropyl)amino]propanoate
PubChem CID54562134
Molecular FormulaC13H18ClNO3S
Molecular Weight303.81 g/mol
Exact Mass303.07
IUPAC Namemethyl 3-[chlorosulfanyl(3-phenoxypropyl)amino]propanoate
SMILESCOC(=O)CCN(CCCOc1ccccc1)SCl
InChIInChI=1S/C13H18ClNO3S/c1-17-13(16)8-10-15(19-14)9-5-11-18-12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3
InChIKeyZRHUNSDVOYFITA-UHFFFAOYSA-N
XLogP3.12
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[chlorosulfanyl(3-phenoxypropyl)amino]propanoate 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

ethyl 3-[methyl(3-phenoxypropyl)amino]propanoate
CID 19816767
methyl 3-(4-hydroxyphenyl)propanoate;methyl 3-[4-(4-phenoxybutoxy)phenyl]propanoate
CID 67685934
methyl 3-[N-(3-methoxy-3-oxopropyl)-4-(4-phenoxybutyltellanyl)anilino]propanoate
CID 139265210
methyl 11-(4-phenyldiazenylphenoxy)undecanoate
CID 151541407
3-chloro-N-methyl-N-(3-phenoxypropyl)propanamide
CID 54874962
3-[methyl-[3-(4-phenoxyphenoxy)propyl]amino]propanoic acid
CID 11823669
methyl 2-[ethyl(4-phenoxybutanoyl)amino]acetate
CID 61383353
methyl 4-(2-hydroxyphenoxy)butanoate
CID 71402500
N-methyl-N-(3-phenoxypropyl)acetamide
CID 60757278
methyl 3-[2-(4-methoxyphenoxy)ethyl-methylamino]propanoate
CID 60654331
phenyl 5-phenoxypentanoate
CID 54534861
propan-2-yl 4-phenoxybutanoate
CID 71627864

Frequently Asked Questions

What is the IUPAC name of methyl 3-[chlorosulfanyl(3-phenoxypropyl)amino]propanoate?
The IUPAC name of methyl 3-[chlorosulfanyl(3-phenoxypropyl)amino]propanoate (CID 54562134) is methyl 3-[chlorosulfanyl(3-phenoxypropyl)amino]propanoate.
What is the SMILES notation for methyl 3-[chlorosulfanyl(3-phenoxypropyl)amino]propanoate?
The canonical SMILES for methyl 3-[chlorosulfanyl(3-phenoxypropyl)amino]propanoate is COC(=O)CCN(CCCOc1ccccc1)SCl.
What is the InChIKey of methyl 3-[chlorosulfanyl(3-phenoxypropyl)amino]propanoate?
The InChIKey is ZRHUNSDVOYFITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3S/c1-17-13(16)8-10-15(19-14)9-5-11-18-12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3.
What are the key properties of methyl 3-[chlorosulfanyl(3-phenoxypropyl)amino]propanoate?
methyl 3-[chlorosulfanyl(3-phenoxypropyl)amino]propanoate has a molecular weight of 303.81 g/mol, XLogP of 3.12, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[chlorosulfanyl(3-phenoxypropyl)amino]propanoate is sourced from PubChem (CID 54562134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).