methyl 2-[(4S)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetate

C6H8N2O3S — CID 130624280

IUPACmethyl 2-[(4S)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetate
SMILESCOC(=O)C[C@@H]1NC(=S)NC1=O
InChIInChI=1S/C6H8N2O3S/c1-11-4(9)2-3-5(10)8-6(12)7-3/h3H,2H2,1H3,(H2,7,8,10,12)/t3-/m0/s1
InChIKeyWLBBBDKMWCBFNH-VKHMYHEASA-N
MW188.21 g/mol
LogP-1.08
Rot. Bonds2

About methyl 2-[(4S)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetate

methyl 2-[(4S)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetate (PubChem CID 130624280) has the molecular formula C6H8N2O3S and a molecular weight of 188.21 g/mol. Its IUPAC name is methyl 2-[(4S)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4S)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetate
PubChem CID130624280
Molecular FormulaC6H8N2O3S
Molecular Weight188.21 g/mol
Exact Mass188.03
IUPAC Namemethyl 2-[(4S)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetate
SMILESCOC(=O)C[C@@H]1NC(=S)NC1=O
InChIInChI=1S/C6H8N2O3S/c1-11-4(9)2-3-5(10)8-6(12)7-3/h3H,2H2,1H3,(H2,7,8,10,12)/t3-/m0/s1
InChIKeyWLBBBDKMWCBFNH-VKHMYHEASA-N
XLogP-1.08
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.21
LogP ≤ 5-1.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(7-bromo-5-methyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetate
CID 82184625
methyl 2-(2,6-dioxopiperidin-3-yl)acetate
CID 138460854
3-(5-oxo-2-sulfanylideneimidazolidin-4-yl)propanamide
CID 5374221
methyl 2-[(2S,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]acetate
CID 7045789
methyl 2-[(2S)-5-oxopyrrolidin-2-yl]acetate
CID 10877378
methyl 2-[1-[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]piperidin-4-yl]acetate
CID 71829679
methyl 2-[(2S)-6-oxo-2,3-dihydro-1H-pyridin-2-yl]acetate
CID 11665473
methyl 4-ethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 89362086
methyl 2-(4-carbamoyl-5-methyl-2-oxo-1,3-dihydropyrrol-3-yl)acetate
CID 12857568
10-[3-(5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoyloxy]decyl 2-methylprop-2-enoate
CID 146356521
methyl 2-[(1S)-3-oxocyclohexyl]acetate
CID 10535152
5-(3-methylsulfanylpropyl)-2-sulfanylideneimidazolidin-4-one
CID 103090618

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4S)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetate?
The IUPAC name of methyl 2-[(4S)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetate (CID 130624280) is methyl 2-[(4S)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[(4S)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetate?
The canonical SMILES for methyl 2-[(4S)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetate is COC(=O)C[C@@H]1NC(=S)NC1=O.
What is the InChIKey of methyl 2-[(4S)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetate?
The InChIKey is WLBBBDKMWCBFNH-VKHMYHEASA-N. The full InChI is InChI=1S/C6H8N2O3S/c1-11-4(9)2-3-5(10)8-6(12)7-3/h3H,2H2,1H3,(H2,7,8,10,12)/t3-/m0/s1.
What are the key properties of methyl 2-[(4S)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetate?
methyl 2-[(4S)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetate has a molecular weight of 188.21 g/mol, XLogP of -1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4S)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetate is sourced from PubChem (CID 130624280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).