ethyl 2-methyl-2-[methyl(propan-2-yl)amino]sulfanylpropanoate

C10H21NO2S — CID 143803368

IUPACethyl 2-methyl-2-[methyl(propan-2-yl)amino]sulfanylpropanoate
SMILESCCOC(=O)C(C)(C)SN(C)C(C)C
InChIInChI=1S/C10H21NO2S/c1-7-13-9(12)10(4,5)14-11(6)8(2)3/h8H,7H2,1-6H3
InChIKeyKZGWQCICEKSIJN-UHFFFAOYSA-N
MW219.35 g/mol
LogP2.32
Rot. Bonds5

About ethyl 2-methyl-2-[methyl(propan-2-yl)amino]sulfanylpropanoate

ethyl 2-methyl-2-[methyl(propan-2-yl)amino]sulfanylpropanoate (PubChem CID 143803368) has the molecular formula C10H21NO2S and a molecular weight of 219.35 g/mol. Its IUPAC name is ethyl 2-methyl-2-[methyl(propan-2-yl)amino]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[methyl(propan-2-yl)amino]sulfanylpropanoate
PubChem CID143803368
Molecular FormulaC10H21NO2S
Molecular Weight219.35 g/mol
Exact Mass219.13
IUPAC Nameethyl 2-methyl-2-[methyl(propan-2-yl)amino]sulfanylpropanoate
SMILESCCOC(=O)C(C)(C)SN(C)C(C)C
InChIInChI=1S/C10H21NO2S/c1-7-13-9(12)10(4,5)14-11(6)8(2)3/h8H,7H2,1-6H3
InChIKeyKZGWQCICEKSIJN-UHFFFAOYSA-N
XLogP2.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-methyl-2-[methyl(propan-2-yl)sulfamoyl]propanoate
CID 59634203
Ethyl 2-methyl-2-[methyl(propan-2-yl)sulfinamoyl]propanoate
CID 59634271
Ethyl 2-methyl-2-(propan-2-ylamino)sulfanylpropanoate
CID 143803318
Ethyl 2-(dimethylaminosulfanyl)-2-methylpropanoate
CID 143803336
Ethyl 2-(azetidin-1-ylsulfanyl)-2-methylpropanoate
CID 143803346

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[methyl(propan-2-yl)amino]sulfanylpropanoate?
The IUPAC name of ethyl 2-methyl-2-[methyl(propan-2-yl)amino]sulfanylpropanoate (CID 143803368) is ethyl 2-methyl-2-[methyl(propan-2-yl)amino]sulfanylpropanoate.
What is the SMILES notation for ethyl 2-methyl-2-[methyl(propan-2-yl)amino]sulfanylpropanoate?
The canonical SMILES for ethyl 2-methyl-2-[methyl(propan-2-yl)amino]sulfanylpropanoate is CCOC(=O)C(C)(C)SN(C)C(C)C.
What is the InChIKey of ethyl 2-methyl-2-[methyl(propan-2-yl)amino]sulfanylpropanoate?
The InChIKey is KZGWQCICEKSIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2S/c1-7-13-9(12)10(4,5)14-11(6)8(2)3/h8H,7H2,1-6H3.
What are the key properties of ethyl 2-methyl-2-[methyl(propan-2-yl)amino]sulfanylpropanoate?
ethyl 2-methyl-2-[methyl(propan-2-yl)amino]sulfanylpropanoate has a molecular weight of 219.35 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[methyl(propan-2-yl)amino]sulfanylpropanoate is sourced from PubChem (CID 143803368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).