ethyl (2S)-2-(ethylamino)-4-sulfanylbutanoate

C8H17NO2S — CID 54012747

IUPACethyl (2S)-2-(ethylamino)-4-sulfanylbutanoate
SMILESCCN[C@@H](CCS)C(=O)OCC
InChIInChI=1S/C8H17NO2S/c1-3-9-7(5-6-12)8(10)11-4-2/h7,9,12H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyKTNGXHYYABJCSD-ZETCQYMHSA-N
MW191.30 g/mol
LogP0.85
Rot. Bonds6

About ethyl (2S)-2-(ethylamino)-4-sulfanylbutanoate

ethyl (2S)-2-(ethylamino)-4-sulfanylbutanoate (PubChem CID 54012747) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is ethyl (2S)-2-(ethylamino)-4-sulfanylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(ethylamino)-4-sulfanylbutanoate
PubChem CID54012747
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Nameethyl (2S)-2-(ethylamino)-4-sulfanylbutanoate
SMILESCCN[C@@H](CCS)C(=O)OCC
InChIInChI=1S/C8H17NO2S/c1-3-9-7(5-6-12)8(10)11-4-2/h7,9,12H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyKTNGXHYYABJCSD-ZETCQYMHSA-N
XLogP0.85
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(ethylamino)-4-sulfanylbutanoate?
The IUPAC name of ethyl (2S)-2-(ethylamino)-4-sulfanylbutanoate (CID 54012747) is ethyl (2S)-2-(ethylamino)-4-sulfanylbutanoate.
What is the SMILES notation for ethyl (2S)-2-(ethylamino)-4-sulfanylbutanoate?
The canonical SMILES for ethyl (2S)-2-(ethylamino)-4-sulfanylbutanoate is CCN[C@@H](CCS)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-(ethylamino)-4-sulfanylbutanoate?
The InChIKey is KTNGXHYYABJCSD-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-3-9-7(5-6-12)8(10)11-4-2/h7,9,12H,3-6H2,1-2H3/t7-/m0/s1.
What are the key properties of ethyl (2S)-2-(ethylamino)-4-sulfanylbutanoate?
ethyl (2S)-2-(ethylamino)-4-sulfanylbutanoate has a molecular weight of 191.30 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(ethylamino)-4-sulfanylbutanoate is sourced from PubChem (CID 54012747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).