ethyl 3-benzylsulfanyl-3-methylbutanoate

C14H20O2S — CID 11218969

IUPACethyl 3-benzylsulfanyl-3-methylbutanoate
SMILESCCOC(=O)CC(C)(C)SCc1ccccc1
InChIInChI=1S/C14H20O2S/c1-4-16-13(15)10-14(2,3)17-11-12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3
InChIKeyGKKAZRFKGYZTSP-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.65
Rot. Bonds6

About ethyl 3-benzylsulfanyl-3-methylbutanoate

ethyl 3-benzylsulfanyl-3-methylbutanoate (PubChem CID 11218969) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is ethyl 3-benzylsulfanyl-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 3-benzylsulfanyl-3-methylbutanoate
PubChem CID11218969
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Nameethyl 3-benzylsulfanyl-3-methylbutanoate
SMILESCCOC(=O)CC(C)(C)SCc1ccccc1
InChIInChI=1S/C14H20O2S/c1-4-16-13(15)10-14(2,3)17-11-12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3
InChIKeyGKKAZRFKGYZTSP-UHFFFAOYSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzylsulfanyl-3-methylbutanoate?
The IUPAC name of ethyl 3-benzylsulfanyl-3-methylbutanoate (CID 11218969) is ethyl 3-benzylsulfanyl-3-methylbutanoate.
What is the SMILES notation for ethyl 3-benzylsulfanyl-3-methylbutanoate?
The canonical SMILES for ethyl 3-benzylsulfanyl-3-methylbutanoate is CCOC(=O)CC(C)(C)SCc1ccccc1.
What is the InChIKey of ethyl 3-benzylsulfanyl-3-methylbutanoate?
The InChIKey is GKKAZRFKGYZTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-4-16-13(15)10-14(2,3)17-11-12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3.
What are the key properties of ethyl 3-benzylsulfanyl-3-methylbutanoate?
ethyl 3-benzylsulfanyl-3-methylbutanoate has a molecular weight of 252.38 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzylsulfanyl-3-methylbutanoate is sourced from PubChem (CID 11218969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).