ethyl 2,2-bis(sulfanylmethyl)butanoate

C8H16O2S2 — CID 87450503

IUPACethyl 2,2-bis(sulfanylmethyl)butanoate
SMILESCCOC(=O)C(CC)(CS)CS
InChIInChI=1S/C8H16O2S2/c1-3-8(5-11,6-12)7(9)10-4-2/h11-12H,3-6H2,1-2H3
InChIKeyOYABWTZHKJKZME-UHFFFAOYSA-N
MW208.35 g/mol
LogP1.81
Rot. Bonds5

About ethyl 2,2-bis(sulfanylmethyl)butanoate

ethyl 2,2-bis(sulfanylmethyl)butanoate (PubChem CID 87450503) has the molecular formula C8H16O2S2 and a molecular weight of 208.35 g/mol. Its IUPAC name is ethyl 2,2-bis(sulfanylmethyl)butanoate.

Molecular Properties

Compound Nameethyl 2,2-bis(sulfanylmethyl)butanoate
PubChem CID87450503
Molecular FormulaC8H16O2S2
Molecular Weight208.35 g/mol
Exact Mass208.06
IUPAC Nameethyl 2,2-bis(sulfanylmethyl)butanoate
SMILESCCOC(=O)C(CC)(CS)CS
InChIInChI=1S/C8H16O2S2/c1-3-8(5-11,6-12)7(9)10-4-2/h11-12H,3-6H2,1-2H3
InChIKeyOYABWTZHKJKZME-UHFFFAOYSA-N
XLogP1.81
TPSA26.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.35
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-amino-2-methyl-3-sulfanylpropanoate
CID 45082477
ethyl 2,2-bis(sulfanyl)propanoate
CID 88516276
ethyl 2-ethyl-2-(hydroxymethyl)pentanoate
CID 134918854
ethyl 2,2-dibromobutanoate
CID 11265786
ethoxycarbonyl 2,2-diethylbutanoate
CID 174363813
diethyl 2,2-diethylhexanedioate
CID 138680184
ethyl 4-cyano-2,2-diethylbutanoate
CID 88821500
ethyl 2-ethyl-2-(isocyanatomethyl)butanoate
CID 22163522
3-hydroxypropyl 2,2-diethylbutanoate
CID 174412834
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895
diethyl 2,3-diethoxy-2,3-diethylbutanedioate
CID 139989312
ethyl 2-(aminomethyl)-2-ethyl-5-hydroxyhexanoate
CID 106487510

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-bis(sulfanylmethyl)butanoate?
The IUPAC name of ethyl 2,2-bis(sulfanylmethyl)butanoate (CID 87450503) is ethyl 2,2-bis(sulfanylmethyl)butanoate.
What is the SMILES notation for ethyl 2,2-bis(sulfanylmethyl)butanoate?
The canonical SMILES for ethyl 2,2-bis(sulfanylmethyl)butanoate is CCOC(=O)C(CC)(CS)CS.
What is the InChIKey of ethyl 2,2-bis(sulfanylmethyl)butanoate?
The InChIKey is OYABWTZHKJKZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S2/c1-3-8(5-11,6-12)7(9)10-4-2/h11-12H,3-6H2,1-2H3.
What are the key properties of ethyl 2,2-bis(sulfanylmethyl)butanoate?
ethyl 2,2-bis(sulfanylmethyl)butanoate has a molecular weight of 208.35 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-bis(sulfanylmethyl)butanoate is sourced from PubChem (CID 87450503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).