methyl 2-[2-amino-2-(4-propylphenyl)ethyl]sulfanylacetate

C14H21NO2S — CID 64615648

IUPACmethyl 2-[2-amino-2-(4-propylphenyl)ethyl]sulfanylacetate
SMILESCCCc1ccc(C(N)CSCC(=O)OC)cc1
InChIInChI=1S/C14H21NO2S/c1-3-4-11-5-7-12(8-6-11)13(15)9-18-10-14(16)17-2/h5-8,13H,3-4,9-10,15H2,1-2H3
InChIKeyYYVWXVVVMYPNIT-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.55
Rot. Bonds7

About methyl 2-[2-amino-2-(4-propylphenyl)ethyl]sulfanylacetate

methyl 2-[2-amino-2-(4-propylphenyl)ethyl]sulfanylacetate (PubChem CID 64615648) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is methyl 2-[2-amino-2-(4-propylphenyl)ethyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[2-amino-2-(4-propylphenyl)ethyl]sulfanylacetate
PubChem CID64615648
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Namemethyl 2-[2-amino-2-(4-propylphenyl)ethyl]sulfanylacetate
SMILESCCCc1ccc(C(N)CSCC(=O)OC)cc1
InChIInChI=1S/C14H21NO2S/c1-3-4-11-5-7-12(8-6-11)13(15)9-18-10-14(16)17-2/h5-8,13H,3-4,9-10,15H2,1-2H3
InChIKeyYYVWXVVVMYPNIT-UHFFFAOYSA-N
XLogP2.55
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[2-amino-2-(4-propylphenyl)ethyl]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-[2-amino-2-(4-methylphenyl)ethyl]sulfanylacetate
CID 64615416
methyl 3-[2-amino-2-(4-ethylphenyl)ethyl]sulfanylpropanoate
CID 64612891
methyl 2-[2-oxo-2-(4-propylphenyl)ethyl]sulfanylacetate
CID 43414117
methyl 3-amino-4-hydroxy-4-(4-propylphenyl)butanoate
CID 82349375
2-[2-amino-2-(4-methoxyphenyl)ethyl]sulfanyl-N-ethylacetamide
CID 114234940
(3R)-3-amino-3-(4-propylphenyl)propanoic acid
CID 95997919
methyl 2-(4-propylphenyl)propanoate
CID 62801402
methyl 2-[2-amino-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]sulfanylacetate
CID 64615207
methyl 2-bromo-2-(4-propylphenyl)acetate
CID 87953523
ethyl 2-[2-amino-2-(3,4-dimethylphenyl)ethyl]sulfanylacetate
CID 64613760
ethyl 2-amino-2-(4-propylphenyl)acetate
CID 116947143
methyl 2-[2-(4-aminophenyl)ethylsulfanyl]acetate
CID 43618034

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-amino-2-(4-propylphenyl)ethyl]sulfanylacetate?
The IUPAC name of methyl 2-[2-amino-2-(4-propylphenyl)ethyl]sulfanylacetate (CID 64615648) is methyl 2-[2-amino-2-(4-propylphenyl)ethyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[2-amino-2-(4-propylphenyl)ethyl]sulfanylacetate?
The canonical SMILES for methyl 2-[2-amino-2-(4-propylphenyl)ethyl]sulfanylacetate is CCCc1ccc(C(N)CSCC(=O)OC)cc1.
What is the InChIKey of methyl 2-[2-amino-2-(4-propylphenyl)ethyl]sulfanylacetate?
The InChIKey is YYVWXVVVMYPNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-3-4-11-5-7-12(8-6-11)13(15)9-18-10-14(16)17-2/h5-8,13H,3-4,9-10,15H2,1-2H3.
What are the key properties of methyl 2-[2-amino-2-(4-propylphenyl)ethyl]sulfanylacetate?
methyl 2-[2-amino-2-(4-propylphenyl)ethyl]sulfanylacetate has a molecular weight of 267.39 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-amino-2-(4-propylphenyl)ethyl]sulfanylacetate is sourced from PubChem (CID 64615648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).