methyl 2-[3-(dimethylamino)thiiran-2-yl]sulfanylpropanoate

C8H15NO2S2 — CID 155283032

IUPACmethyl 2-[3-(dimethylamino)thiiran-2-yl]sulfanylpropanoate
SMILESCOC(=O)C(C)SC1SC1N(C)C
InChIInChI=1S/C8H15NO2S2/c1-5(7(10)11-4)12-8-6(13-8)9(2)3/h5-6,8H,1-4H3
InChIKeyZKHAPTSONOWHEN-UHFFFAOYSA-N
MW221.35 g/mol
LogP1.24
Rot. Bonds4

About methyl 2-[3-(dimethylamino)thiiran-2-yl]sulfanylpropanoate

methyl 2-[3-(dimethylamino)thiiran-2-yl]sulfanylpropanoate (PubChem CID 155283032) has the molecular formula C8H15NO2S2 and a molecular weight of 221.35 g/mol. Its IUPAC name is methyl 2-[3-(dimethylamino)thiiran-2-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[3-(dimethylamino)thiiran-2-yl]sulfanylpropanoate
PubChem CID155283032
Molecular FormulaC8H15NO2S2
Molecular Weight221.35 g/mol
Exact Mass221.05
IUPAC Namemethyl 2-[3-(dimethylamino)thiiran-2-yl]sulfanylpropanoate
SMILESCOC(=O)C(C)SC1SC1N(C)C
InChIInChI=1S/C8H15NO2S2/c1-5(7(10)11-4)12-8-6(13-8)9(2)3/h5-6,8H,1-4H3
InChIKeyZKHAPTSONOWHEN-UHFFFAOYSA-N
XLogP1.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(dimethylcarbamothioylsulfanyl)propanoate
CID 86253353
methyl 2-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]sulfanylpropanoate
CID 78842889
methyl 2-(5-methyl-2-propan-2-ylidenecyclohexyl)sulfanylpropanoate
CID 178071831
methyl 2-acetylsulfanylpropanoate
CID 72585617
methyl (2R)-2-(dimethylamino)propanoate
CID 30030726
methyl 2-(dimethylsulfamoyl)propanoate
CID 63363151
ethane;methyl (2R)-2-methylbutanoate
CID 143689114
methyl 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpropanoate
CID 78842715
methyl (2S)-3-hydroxy-2-(iodoamino)propanoate
CID 147455572
methyl (2S)-3-[2-(dimethylamino)ethylamino]-2-methylpropanoate
CID 93035177
methyl 2-(cyclopropylamino)-4-[methyl(2-methylpropyl)amino]butanoate
CID 63028809
methyl 2-methylpropanoate;titanium
CID 174633551

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(dimethylamino)thiiran-2-yl]sulfanylpropanoate?
The IUPAC name of methyl 2-[3-(dimethylamino)thiiran-2-yl]sulfanylpropanoate (CID 155283032) is methyl 2-[3-(dimethylamino)thiiran-2-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 2-[3-(dimethylamino)thiiran-2-yl]sulfanylpropanoate?
The canonical SMILES for methyl 2-[3-(dimethylamino)thiiran-2-yl]sulfanylpropanoate is COC(=O)C(C)SC1SC1N(C)C.
What is the InChIKey of methyl 2-[3-(dimethylamino)thiiran-2-yl]sulfanylpropanoate?
The InChIKey is ZKHAPTSONOWHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S2/c1-5(7(10)11-4)12-8-6(13-8)9(2)3/h5-6,8H,1-4H3.
What are the key properties of methyl 2-[3-(dimethylamino)thiiran-2-yl]sulfanylpropanoate?
methyl 2-[3-(dimethylamino)thiiran-2-yl]sulfanylpropanoate has a molecular weight of 221.35 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(dimethylamino)thiiran-2-yl]sulfanylpropanoate is sourced from PubChem (CID 155283032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).