2-(2-aminophenyl)sulfanylethyl methyl carbonate

C10H13NO3S — CID 138966592

IUPAC2-(2-aminophenyl)sulfanylethyl methyl carbonate
SMILESCOC(=O)OCCSc1ccccc1N
InChIInChI=1S/C10H13NO3S/c1-13-10(12)14-6-7-15-9-5-3-2-4-8(9)11/h2-5H,6-7,11H2,1H3
InChIKeyDEVGULWYPYMINB-UHFFFAOYSA-N
MW227.28 g/mol
LogP2.14
Rot. Bonds4

About 2-(2-aminophenyl)sulfanylethyl methyl carbonate

2-(2-aminophenyl)sulfanylethyl methyl carbonate (PubChem CID 138966592) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 2-(2-aminophenyl)sulfanylethyl methyl carbonate.

Molecular Properties

Compound Name2-(2-aminophenyl)sulfanylethyl methyl carbonate
PubChem CID138966592
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name2-(2-aminophenyl)sulfanylethyl methyl carbonate
SMILESCOC(=O)OCCSc1ccccc1N
InChIInChI=1S/C10H13NO3S/c1-13-10(12)14-6-7-15-9-5-3-2-4-8(9)11/h2-5H,6-7,11H2,1H3
InChIKeyDEVGULWYPYMINB-UHFFFAOYSA-N
XLogP2.14
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2-aminophenyl)sulfanylethyl methyl carbonate 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

2-(Isopropylthio)aniline
CID 13852720
2-(Ethylthio)aniline
CID 10149009
2-(2-Aminophenyl)sulfanylethanol
CID 230573
Methyl 3-((4-aminophenyl)sulfanyl)propanoate
CID 14790237
[2-(Isopropylthio)phenyl]amine hydrochloride
CID 45596039
4-((3-Methoxypropyl)sulfanyl)aniline
CID 51890157
3-(2-Aminophenylthio)propanoic acid
CID 290499
2-(Allylthio)aniline
CID 4962286
2-(Propylthio)aniline
CID 10442071
2-[(2-Acetoxyeth-yl)sulphonyl]aniline
CID 18430337
2-[(2-Hydroxyeth-yl)sulphinyl]aniline
CID 70452531
3-(2,2-Diethoxyethylsulfanyl)aniline
CID 81093332

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)sulfanylethyl methyl carbonate?
The IUPAC name of 2-(2-aminophenyl)sulfanylethyl methyl carbonate (CID 138966592) is 2-(2-aminophenyl)sulfanylethyl methyl carbonate.
What is the SMILES notation for 2-(2-aminophenyl)sulfanylethyl methyl carbonate?
The canonical SMILES for 2-(2-aminophenyl)sulfanylethyl methyl carbonate is COC(=O)OCCSc1ccccc1N.
What is the InChIKey of 2-(2-aminophenyl)sulfanylethyl methyl carbonate?
The InChIKey is DEVGULWYPYMINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-13-10(12)14-6-7-15-9-5-3-2-4-8(9)11/h2-5H,6-7,11H2,1H3.
What are the key properties of 2-(2-aminophenyl)sulfanylethyl methyl carbonate?
2-(2-aminophenyl)sulfanylethyl methyl carbonate has a molecular weight of 227.28 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)sulfanylethyl methyl carbonate is sourced from PubChem (CID 138966592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).