1-[dimethyl(sulfanyl)-λ4-sulfanyl]propan-2-yl 2-aminopropanoate

C8H19NO2S2 — CID 166658163

IUPAC1-[dimethyl(sulfanyl)-λ4-sulfanyl]propan-2-yl 2-aminopropanoate
SMILESCC(CS(C)(C)S)OC(=O)C(C)N
InChIInChI=1S/C8H19NO2S2/c1-6(5-13(3,4)12)11-8(10)7(2)9/h6-7,12H,5,9H2,1-4H3
InChIKeyQHCSBTORHIFIDF-UHFFFAOYSA-N
MW225.38 g/mol
LogP1.17
Rot. Bonds4

About 1-[dimethyl(sulfanyl)-λ4-sulfanyl]propan-2-yl 2-aminopropanoate

1-[dimethyl(sulfanyl)-λ4-sulfanyl]propan-2-yl 2-aminopropanoate (PubChem CID 166658163) has the molecular formula C8H19NO2S2 and a molecular weight of 225.38 g/mol. Its IUPAC name is 1-[dimethyl(sulfanyl)-λ4-sulfanyl]propan-2-yl 2-aminopropanoate.

Molecular Properties

Compound Name1-[dimethyl(sulfanyl)-λ4-sulfanyl]propan-2-yl 2-aminopropanoate
PubChem CID166658163
Molecular FormulaC8H19NO2S2
Molecular Weight225.38 g/mol
Exact Mass225.09
IUPAC Name1-[dimethyl(sulfanyl)-λ4-sulfanyl]propan-2-yl 2-aminopropanoate
SMILESCC(CS(C)(C)S)OC(=O)C(C)N
InChIInChI=1S/C8H19NO2S2/c1-6(5-13(3,4)12)11-8(10)7(2)9/h6-7,12H,5,9H2,1-4H3
InChIKeyQHCSBTORHIFIDF-UHFFFAOYSA-N
XLogP1.17
TPSA52.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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[(2R)-pentan-2-yl] (2S)-2-aminopropanoate
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propan-2-yl (2S)-2-aminopropanoate
CID 13089460
propan-2-yl 2-aminopropanoate
CID 11804791
1-trimethylsilylethyl (2R)-2-aminopropanoate
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hydron;propan-2-yl (2S)-2-aminopropanoate;chloride
CID 173116569
[(2R)-1-aminopropan-2-yl] 2-methylpropanoate
CID 87536097
[(2S)-1-cyclopentyloxypropan-2-yl] (2S)-2-aminopropanoate
CID 121466308
pentadecan-8-yl (2R)-2-aminopropanoate
CID 174065713
icosan-9-yl 2-aminopropanoate
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[(2R)-2-aminopropanoyl] (2R)-2-aminopropanoate
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Frequently Asked Questions

What is the IUPAC name of 1-[dimethyl(sulfanyl)-λ4-sulfanyl]propan-2-yl 2-aminopropanoate?
The IUPAC name of 1-[dimethyl(sulfanyl)-λ4-sulfanyl]propan-2-yl 2-aminopropanoate (CID 166658163) is 1-[dimethyl(sulfanyl)-λ4-sulfanyl]propan-2-yl 2-aminopropanoate.
What is the SMILES notation for 1-[dimethyl(sulfanyl)-λ4-sulfanyl]propan-2-yl 2-aminopropanoate?
The canonical SMILES for 1-[dimethyl(sulfanyl)-λ4-sulfanyl]propan-2-yl 2-aminopropanoate is CC(CS(C)(C)S)OC(=O)C(C)N.
What is the InChIKey of 1-[dimethyl(sulfanyl)-λ4-sulfanyl]propan-2-yl 2-aminopropanoate?
The InChIKey is QHCSBTORHIFIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO2S2/c1-6(5-13(3,4)12)11-8(10)7(2)9/h6-7,12H,5,9H2,1-4H3.
What are the key properties of 1-[dimethyl(sulfanyl)-λ4-sulfanyl]propan-2-yl 2-aminopropanoate?
1-[dimethyl(sulfanyl)-λ4-sulfanyl]propan-2-yl 2-aminopropanoate has a molecular weight of 225.38 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[dimethyl(sulfanyl)-λ4-sulfanyl]propan-2-yl 2-aminopropanoate is sourced from PubChem (CID 166658163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).