ethyl 2-methyl-3-sulfanylbutanoate

C7H14O2S — CID 20656016

IUPACethyl 2-methyl-3-sulfanylbutanoate
SMILESCCOC(=O)C(C)C(C)S
InChIInChI=1S/C7H14O2S/c1-4-9-7(8)5(2)6(3)10/h5-6,10H,4H2,1-3H3
InChIKeyYWBKQHMUWNMQOP-UHFFFAOYSA-N
MW162.25 g/mol
LogP1.50
Rot. Bonds3

About ethyl 2-methyl-3-sulfanylbutanoate

ethyl 2-methyl-3-sulfanylbutanoate (PubChem CID 20656016) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is ethyl 2-methyl-3-sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-sulfanylbutanoate
PubChem CID20656016
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Nameethyl 2-methyl-3-sulfanylbutanoate
SMILESCCOC(=O)C(C)C(C)S
InChIInChI=1S/C7H14O2S/c1-4-9-7(8)5(2)6(3)10/h5-6,10H,4H2,1-3H3
InChIKeyYWBKQHMUWNMQOP-UHFFFAOYSA-N
XLogP1.50
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.25
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-sulfanylbutanoate?
The IUPAC name of ethyl 2-methyl-3-sulfanylbutanoate (CID 20656016) is ethyl 2-methyl-3-sulfanylbutanoate.
What is the SMILES notation for ethyl 2-methyl-3-sulfanylbutanoate?
The canonical SMILES for ethyl 2-methyl-3-sulfanylbutanoate is CCOC(=O)C(C)C(C)S.
What is the InChIKey of ethyl 2-methyl-3-sulfanylbutanoate?
The InChIKey is YWBKQHMUWNMQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S/c1-4-9-7(8)5(2)6(3)10/h5-6,10H,4H2,1-3H3.
What are the key properties of ethyl 2-methyl-3-sulfanylbutanoate?
ethyl 2-methyl-3-sulfanylbutanoate has a molecular weight of 162.25 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-sulfanylbutanoate is sourced from PubChem (CID 20656016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).