sodium;ethyl 1-(methylsulfanylmethyl)cyclopropane-1-carboxylate;methanethiolate

C9H17NaO2S2 — CID 86662608

IUPACsodium;ethyl 1-(methylsulfanylmethyl)cyclopropane-1-carboxylate;methanethiolate
SMILESCCOC(=O)C1(CSC)CC1.C[S-].[Na+]
InChIInChI=1S/C8H14O2S.CH4S.Na/c1-3-10-7(9)8(4-5-8)6-11-2;1-2;/h3-6H2,1-2H3;2H,1H3;/q;;+1/p-1
InChIKeyFHMMYJGMOPDKNQ-UHFFFAOYSA-M
MW244.36 g/mol
LogP-1.14
Rot. Bonds4

About sodium;ethyl 1-(methylsulfanylmethyl)cyclopropane-1-carboxylate;methanethiolate

sodium;ethyl 1-(methylsulfanylmethyl)cyclopropane-1-carboxylate;methanethiolate (PubChem CID 86662608) has the molecular formula C9H17NaO2S2 and a molecular weight of 244.36 g/mol. Its IUPAC name is sodium;ethyl 1-(methylsulfanylmethyl)cyclopropane-1-carboxylate;methanethiolate.

Molecular Properties

Compound Namesodium;ethyl 1-(methylsulfanylmethyl)cyclopropane-1-carboxylate;methanethiolate
PubChem CID86662608
Molecular FormulaC9H17NaO2S2
Molecular Weight244.36 g/mol
Exact Mass244.06
IUPAC Namesodium;ethyl 1-(methylsulfanylmethyl)cyclopropane-1-carboxylate;methanethiolate
SMILESCCOC(=O)C1(CSC)CC1.C[S-].[Na+]
InChIInChI=1S/C8H14O2S.CH4S.Na/c1-3-10-7(9)8(4-5-8)6-11-2;1-2;/h3-6H2,1-2H3;2H,1H3;/q;;+1/p-1
InChIKeyFHMMYJGMOPDKNQ-UHFFFAOYSA-M
XLogP-1.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 5-1.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(bromomethyl)cyclobutane-1-carboxylate
CID 127263900
ethyl 1-prop-2-enylcyclopropane-1-carboxylate
CID 12619317
ethyl 1-(3-ethoxy-2-hydroxy-3-oxopropyl)cyclopropane-1-carboxylate
CID 155619939
ethyl 1-(hydroxymethyl)-4,4-dimethoxycyclohexane-1-carboxylate
CID 100928348
ethyl 1-(3-bromopropyl)cyclobutane-1-carboxylate
CID 22954338
ethyl 1-fluorocyclopentane-1-carboxylate
CID 14460277
ethyl 4-ethylpiperidin-1-ium-4-carboxylate
CID 86307047
ethyl 3,3-difluoro-1-(hydroxymethyl)cyclobutane-1-carboxylate
CID 162420364
ethyl 1-benzylcyclopropane-1-carboxylate
CID 12619318
ethyl 1-[[(3-ethoxy-3-oxopropanoyl)amino]methyl]cyclopropane-1-carboxylate
CID 69183026
ethyl 1-(bromomethyl)-4-methylidenecyclohexane-1-carboxylate
CID 10015501
methyl 3,3-dimethoxy-1-(methylsulfanylmethyl)cyclopentane-1-carboxylate
CID 18614400

Frequently Asked Questions

What is the IUPAC name of sodium;ethyl 1-(methylsulfanylmethyl)cyclopropane-1-carboxylate;methanethiolate?
The IUPAC name of sodium;ethyl 1-(methylsulfanylmethyl)cyclopropane-1-carboxylate;methanethiolate (CID 86662608) is sodium;ethyl 1-(methylsulfanylmethyl)cyclopropane-1-carboxylate;methanethiolate.
What is the SMILES notation for sodium;ethyl 1-(methylsulfanylmethyl)cyclopropane-1-carboxylate;methanethiolate?
The canonical SMILES for sodium;ethyl 1-(methylsulfanylmethyl)cyclopropane-1-carboxylate;methanethiolate is CCOC(=O)C1(CSC)CC1.C[S-].[Na+].
What is the InChIKey of sodium;ethyl 1-(methylsulfanylmethyl)cyclopropane-1-carboxylate;methanethiolate?
The InChIKey is FHMMYJGMOPDKNQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H14O2S.CH4S.Na/c1-3-10-7(9)8(4-5-8)6-11-2;1-2;/h3-6H2,1-2H3;2H,1H3;/q;;+1/p-1.
What are the key properties of sodium;ethyl 1-(methylsulfanylmethyl)cyclopropane-1-carboxylate;methanethiolate?
sodium;ethyl 1-(methylsulfanylmethyl)cyclopropane-1-carboxylate;methanethiolate has a molecular weight of 244.36 g/mol, XLogP of -1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethyl 1-(methylsulfanylmethyl)cyclopropane-1-carboxylate;methanethiolate is sourced from PubChem (CID 86662608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).