ethyl 2-methyl-2-(propan-2-ylamino)sulfanylpropanoate

C9H19NO2S — CID 143803318

IUPACethyl 2-methyl-2-(propan-2-ylamino)sulfanylpropanoate
SMILESCCOC(=O)C(C)(C)SNC(C)C
InChIInChI=1S/C9H19NO2S/c1-6-12-8(11)9(4,5)13-10-7(2)3/h7,10H,6H2,1-5H3
InChIKeyCKJZBAWTVPQHQX-UHFFFAOYSA-N
MW205.32 g/mol
LogP1.97
Rot. Bonds5

About ethyl 2-methyl-2-(propan-2-ylamino)sulfanylpropanoate

ethyl 2-methyl-2-(propan-2-ylamino)sulfanylpropanoate (PubChem CID 143803318) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is ethyl 2-methyl-2-(propan-2-ylamino)sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-(propan-2-ylamino)sulfanylpropanoate
PubChem CID143803318
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Nameethyl 2-methyl-2-(propan-2-ylamino)sulfanylpropanoate
SMILESCCOC(=O)C(C)(C)SNC(C)C
InChIInChI=1S/C9H19NO2S/c1-6-12-8(11)9(4,5)13-10-7(2)3/h7,10H,6H2,1-5H3
InChIKeyCKJZBAWTVPQHQX-UHFFFAOYSA-N
XLogP1.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-(propan-2-ylamino)sulfanylpropanoate?
The IUPAC name of ethyl 2-methyl-2-(propan-2-ylamino)sulfanylpropanoate (CID 143803318) is ethyl 2-methyl-2-(propan-2-ylamino)sulfanylpropanoate.
What is the SMILES notation for ethyl 2-methyl-2-(propan-2-ylamino)sulfanylpropanoate?
The canonical SMILES for ethyl 2-methyl-2-(propan-2-ylamino)sulfanylpropanoate is CCOC(=O)C(C)(C)SNC(C)C.
What is the InChIKey of ethyl 2-methyl-2-(propan-2-ylamino)sulfanylpropanoate?
The InChIKey is CKJZBAWTVPQHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-6-12-8(11)9(4,5)13-10-7(2)3/h7,10H,6H2,1-5H3.
What are the key properties of ethyl 2-methyl-2-(propan-2-ylamino)sulfanylpropanoate?
ethyl 2-methyl-2-(propan-2-ylamino)sulfanylpropanoate has a molecular weight of 205.32 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-(propan-2-ylamino)sulfanylpropanoate is sourced from PubChem (CID 143803318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).