dilithium;1-(sulfidomethyl)cyclopropane-1-carboxylate

C5H6Li2O2S — CID 20707109

IUPACdilithium;1-(sulfidomethyl)cyclopropane-1-carboxylate
SMILESO=C([O-])C1(C[S-])CC1.[Li+].[Li+]
InChIInChI=1S/C5H8O2S.2Li/c6-4(7)5(3-8)1-2-5;;/h8H,1-3H2,(H,6,7);;/q;2*+1/p-2
InChIKeyKMFXYCNNTNKZCR-UHFFFAOYSA-L
MW144.05 g/mol
LogP-6.93
Rot. Bonds2

About dilithium;1-(sulfidomethyl)cyclopropane-1-carboxylate

dilithium;1-(sulfidomethyl)cyclopropane-1-carboxylate (PubChem CID 20707109) has the molecular formula C5H6Li2O2S and a molecular weight of 144.05 g/mol. Its IUPAC name is dilithium;1-(sulfidomethyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namedilithium;1-(sulfidomethyl)cyclopropane-1-carboxylate
PubChem CID20707109
Molecular FormulaC5H6Li2O2S
Molecular Weight144.05 g/mol
Exact Mass144.04
IUPAC Namedilithium;1-(sulfidomethyl)cyclopropane-1-carboxylate
SMILESO=C([O-])C1(C[S-])CC1.[Li+].[Li+]
InChIInChI=1S/C5H8O2S.2Li/c6-4(7)5(3-8)1-2-5;;/h8H,1-3H2,(H,6,7);;/q;2*+1/p-2
InChIKeyKMFXYCNNTNKZCR-UHFFFAOYSA-L
XLogP-6.93
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.05
LogP ≤ 5-6.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

1,2-diethylcyclobutane-1,2-dicarboxylate
CID 22298452
1-pentylcyclohexane-1-carboxylate
CID 22407698
dilithium;sulfidoformate
CID 22336321
tris(cyclohexane-1,1-dicarboxylate);molybdenum
CID 173220469
copper cyclobutane-1,1-dicarboxylate
CID 70616002
zinc cyclobutane-1,1-dicarboxylate
CID 175896240
1,2-diethylcyclohexane-1,2-dicarboxylate
CID 58183367
triazanium;iron(3+);tris(2-sulfidoacetate)
CID 173208735
cyclohexane-1,1,2,2,3,3-hexacarboxylate
CID 18515415
2-[1-(nitromethyl)cyclobutyl]propanedioate
CID 22417206
potassium;gadolinium(3+);dicarbonate
CID 15348000
(2R)-cyclopropane-1,1,2-tricarboxylate
CID 6923149

Frequently Asked Questions

What is the IUPAC name of dilithium;1-(sulfidomethyl)cyclopropane-1-carboxylate?
The IUPAC name of dilithium;1-(sulfidomethyl)cyclopropane-1-carboxylate (CID 20707109) is dilithium;1-(sulfidomethyl)cyclopropane-1-carboxylate.
What is the SMILES notation for dilithium;1-(sulfidomethyl)cyclopropane-1-carboxylate?
The canonical SMILES for dilithium;1-(sulfidomethyl)cyclopropane-1-carboxylate is O=C([O-])C1(C[S-])CC1.[Li+].[Li+].
What is the InChIKey of dilithium;1-(sulfidomethyl)cyclopropane-1-carboxylate?
The InChIKey is KMFXYCNNTNKZCR-UHFFFAOYSA-L. The full InChI is InChI=1S/C5H8O2S.2Li/c6-4(7)5(3-8)1-2-5;;/h8H,1-3H2,(H,6,7);;/q;2*+1/p-2.
What are the key properties of dilithium;1-(sulfidomethyl)cyclopropane-1-carboxylate?
dilithium;1-(sulfidomethyl)cyclopropane-1-carboxylate has a molecular weight of 144.05 g/mol, XLogP of -6.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;1-(sulfidomethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 20707109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).