ethyl 2-phenylbutanoate;sulfane

C12H18O2S — CID 174662373

IUPACethyl 2-phenylbutanoate;sulfane
SMILESCCOC(=O)C(CC)c1ccccc1.S
InChIInChI=1S/C12H16O2.H2S/c1-3-11(12(13)14-4-2)10-8-6-5-7-9-10;/h5-9,11H,3-4H2,1-2H3;1H2
InChIKeyCRFFJDUAYSYHSN-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.86
Rot. Bonds4

About ethyl 2-phenylbutanoate;sulfane

ethyl 2-phenylbutanoate;sulfane (PubChem CID 174662373) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is ethyl 2-phenylbutanoate;sulfane.

Molecular Properties

Compound Nameethyl 2-phenylbutanoate;sulfane
PubChem CID174662373
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Nameethyl 2-phenylbutanoate;sulfane
SMILESCCOC(=O)C(CC)c1ccccc1.S
InChIInChI=1S/C12H16O2.H2S/c1-3-11(12(13)14-4-2)10-8-6-5-7-9-10;/h5-9,11H,3-4H2,1-2H3;1H2
InChIKeyCRFFJDUAYSYHSN-UHFFFAOYSA-N
XLogP2.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

aminomethyl 2-phenylbutanoate
CID 175260963
ethyl (2S)-3-amino-2-phenylpropanoate
CID 848661
(3R)-4-ethoxy-4-oxo-3-phenylbutanoic acid
CID 2276730
amino 2-phenylbutanoate
CID 21430295
nonyl 2-phenylbutanoate
CID 91710335
hexyl (2R)-2-phenylbutanoate
CID 10729236
ethyl (2S)-2-phenylpropanoate
CID 7204861
2-methylbutyl 2-phenylbutanoate
CID 129279414
ethyl 2-(4-butan-2-ylphenyl)butanoate
CID 10490801
ethyl 2-(4-bromophenyl)butanoate
CID 57082745
propan-2-yl (2R)-2-phenylbutanoate
CID 15006686
prop-2-ynyl 2-phenylbutanoate
CID 78790069

Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenylbutanoate;sulfane?
The IUPAC name of ethyl 2-phenylbutanoate;sulfane (CID 174662373) is ethyl 2-phenylbutanoate;sulfane.
What is the SMILES notation for ethyl 2-phenylbutanoate;sulfane?
The canonical SMILES for ethyl 2-phenylbutanoate;sulfane is CCOC(=O)C(CC)c1ccccc1.S.
What is the InChIKey of ethyl 2-phenylbutanoate;sulfane?
The InChIKey is CRFFJDUAYSYHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2.H2S/c1-3-11(12(13)14-4-2)10-8-6-5-7-9-10;/h5-9,11H,3-4H2,1-2H3;1H2.
What are the key properties of ethyl 2-phenylbutanoate;sulfane?
ethyl 2-phenylbutanoate;sulfane has a molecular weight of 226.34 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenylbutanoate;sulfane is sourced from PubChem (CID 174662373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).