ethyl 2,2-bis(sulfanyl)propanoate

C5H10O2S2 — CID 88516276

IUPACethyl 2,2-bis(sulfanyl)propanoate
SMILESCCOC(=O)C(C)(S)S
InChIInChI=1S/C5H10O2S2/c1-3-7-4(6)5(2,8)9/h8-9H,3H2,1-2H3
InChIKeySYKOCXCWXWFFMJ-UHFFFAOYSA-N
MW166.27 g/mol
LogP1.13
Rot. Bonds2

About ethyl 2,2-bis(sulfanyl)propanoate

ethyl 2,2-bis(sulfanyl)propanoate (PubChem CID 88516276) has the molecular formula C5H10O2S2 and a molecular weight of 166.27 g/mol. Its IUPAC name is ethyl 2,2-bis(sulfanyl)propanoate.

Molecular Properties

Compound Nameethyl 2,2-bis(sulfanyl)propanoate
PubChem CID88516276
Molecular FormulaC5H10O2S2
Molecular Weight166.27 g/mol
Exact Mass166.01
IUPAC Nameethyl 2,2-bis(sulfanyl)propanoate
SMILESCCOC(=O)C(C)(S)S
InChIInChI=1S/C5H10O2S2/c1-3-7-4(6)5(2,8)9/h8-9H,3H2,1-2H3
InChIKeySYKOCXCWXWFFMJ-UHFFFAOYSA-N
XLogP1.13
TPSA26.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
ethyl (2S)-2-amino-2-methyl-3-sulfanylpropanoate
CID 45082477
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
diethyl 2,2-ditert-butylpropanedioate
CID 141391919
ethyl 2,2-bis(sulfanylmethyl)butanoate
CID 87450503
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895
ethyl (2R)-2-amino-2-fluoropropanoate
CID 57210654
ethyl 2-amino-2-methylbutanoate;hydrochloride
CID 175342051
ethyl 2-dimethylbismuthanyl-2-methylpropanoate
CID 87372616
ethyl (2R)-2-hydroxy-2-methyl-3-oxobutanoate
CID 101013682
diethyl 2-methyl-2-(trideuteriomethyl)propanedioate
CID 151989927
ethyl 2,2-dimethylpropanoate;2-oxopropanoic acid
CID 157432719

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-bis(sulfanyl)propanoate?
The IUPAC name of ethyl 2,2-bis(sulfanyl)propanoate (CID 88516276) is ethyl 2,2-bis(sulfanyl)propanoate.
What is the SMILES notation for ethyl 2,2-bis(sulfanyl)propanoate?
The canonical SMILES for ethyl 2,2-bis(sulfanyl)propanoate is CCOC(=O)C(C)(S)S.
What is the InChIKey of ethyl 2,2-bis(sulfanyl)propanoate?
The InChIKey is SYKOCXCWXWFFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2S2/c1-3-7-4(6)5(2,8)9/h8-9H,3H2,1-2H3.
What are the key properties of ethyl 2,2-bis(sulfanyl)propanoate?
ethyl 2,2-bis(sulfanyl)propanoate has a molecular weight of 166.27 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-bis(sulfanyl)propanoate is sourced from PubChem (CID 88516276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).