S-ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate

C10H19NO3S — CID 12968640

IUPACS-ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
SMILESCCSC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H19NO3S/c1-6-15-8(12)7(2)11-9(13)14-10(3,4)5/h7H,6H2,1-5H3,(H,11,13)/t7-/m0/s1
InChIKeyHAZRGRHFPNBKMM-ZETCQYMHSA-N
MW233.33 g/mol
LogP2.18
Rot. Bonds3

About S-ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate

S-ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate (PubChem CID 12968640) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is S-ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate.

Molecular Properties

Compound NameS-ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
PubChem CID12968640
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC NameS-ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
SMILESCCSC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H19NO3S/c1-6-15-8(12)7(2)11-9(13)14-10(3,4)5/h7H,6H2,1-5H3,(H,11,13)/t7-/m0/s1
InChIKeyHAZRGRHFPNBKMM-ZETCQYMHSA-N
XLogP2.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate?
The IUPAC name of S-ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate (CID 12968640) is S-ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate.
What is the SMILES notation for S-ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate?
The canonical SMILES for S-ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate is CCSC(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of S-ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate?
The InChIKey is HAZRGRHFPNBKMM-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-6-15-8(12)7(2)11-9(13)14-10(3,4)5/h7H,6H2,1-5H3,(H,11,13)/t7-/m0/s1.
What are the key properties of S-ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate?
S-ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate has a molecular weight of 233.33 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate is sourced from PubChem (CID 12968640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).