propan-2-yl 3-amino-2-(1,3-dithietan-2-ylidene)-3-oxopropanoate

C8H11NO3S2 — CID 10399099

IUPACpropan-2-yl 3-amino-2-(1,3-dithietan-2-ylidene)-3-oxopropanoate
SMILESCC(C)OC(=O)C(C(N)=O)=C1SCS1
InChIInChI=1S/C8H11NO3S2/c1-4(2)12-7(11)5(6(9)10)8-13-3-14-8/h4H,3H2,1-2H3,(H2,9,10)
InChIKeyWTMZTSCWGPOCBP-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.07
Rot. Bonds3

About propan-2-yl 3-amino-2-(1,3-dithietan-2-ylidene)-3-oxopropanoate

propan-2-yl 3-amino-2-(1,3-dithietan-2-ylidene)-3-oxopropanoate (PubChem CID 10399099) has the molecular formula C8H11NO3S2 and a molecular weight of 233.31 g/mol. Its IUPAC name is propan-2-yl 3-amino-2-(1,3-dithietan-2-ylidene)-3-oxopropanoate.

Molecular Properties

Compound Namepropan-2-yl 3-amino-2-(1,3-dithietan-2-ylidene)-3-oxopropanoate
PubChem CID10399099
Molecular FormulaC8H11NO3S2
Molecular Weight233.31 g/mol
Exact Mass233.02
IUPAC Namepropan-2-yl 3-amino-2-(1,3-dithietan-2-ylidene)-3-oxopropanoate
SMILESCC(C)OC(=O)C(C(N)=O)=C1SCS1
InChIInChI=1S/C8H11NO3S2/c1-4(2)12-7(11)5(6(9)10)8-13-3-14-8/h4H,3H2,1-2H3,(H2,9,10)
InChIKeyWTMZTSCWGPOCBP-UHFFFAOYSA-N
XLogP1.07
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

dibutan-2-yl 2-(1,3-dithietan-2-ylidene)propanedioate
CID 19901129
azane;propan-2-yl carbamate
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(E)-4-[[2-[1,3-dioxo-1,3-di(propan-2-yloxy)propan-2-ylidene]-1,3-dithiolan-4-yl]oxy]-4-oxobut-2-enoic acid
CID 6446536
propan-2-yl carbonobromidate
CID 54038908
propan-2-yl (2S)-2-hydroxy-3-methylbutanoate
CID 87171690
silver;propan-2-amine;propan-2-yl carbamate
CID 172719608
propan-2-yl (2S)-2-aminopropanoate
CID 13089460
dipropan-2-yl 2-aminopropanedioate
CID 141226348
CID 50923065
CID 50923065
propan-2-yl 2-aminopropanoate
CID 11804791
dipropan-2-yl 2-(1-amino-2,2,2-trichloroethylidene)propanedioate
CID 15556869
propan-2-amine;propan-2-yl hydrogen carbonate
CID 173023636

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-amino-2-(1,3-dithietan-2-ylidene)-3-oxopropanoate?
The IUPAC name of propan-2-yl 3-amino-2-(1,3-dithietan-2-ylidene)-3-oxopropanoate (CID 10399099) is propan-2-yl 3-amino-2-(1,3-dithietan-2-ylidene)-3-oxopropanoate.
What is the SMILES notation for propan-2-yl 3-amino-2-(1,3-dithietan-2-ylidene)-3-oxopropanoate?
The canonical SMILES for propan-2-yl 3-amino-2-(1,3-dithietan-2-ylidene)-3-oxopropanoate is CC(C)OC(=O)C(C(N)=O)=C1SCS1.
What is the InChIKey of propan-2-yl 3-amino-2-(1,3-dithietan-2-ylidene)-3-oxopropanoate?
The InChIKey is WTMZTSCWGPOCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S2/c1-4(2)12-7(11)5(6(9)10)8-13-3-14-8/h4H,3H2,1-2H3,(H2,9,10).
What are the key properties of propan-2-yl 3-amino-2-(1,3-dithietan-2-ylidene)-3-oxopropanoate?
propan-2-yl 3-amino-2-(1,3-dithietan-2-ylidene)-3-oxopropanoate has a molecular weight of 233.31 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-amino-2-(1,3-dithietan-2-ylidene)-3-oxopropanoate is sourced from PubChem (CID 10399099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).