1-benzylsulfanylethyl butanoate

C13H18O2S — CID 102387800

IUPAC1-benzylsulfanylethyl butanoate
SMILESCCCC(=O)OC(C)SCc1ccccc1
InChIInChI=1S/C13H18O2S/c1-3-7-13(14)15-11(2)16-10-12-8-5-4-6-9-12/h4-6,8-9,11H,3,7,10H2,1-2H3
InChIKeyXIRRNNLDKVZNFL-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.61
Rot. Bonds6

About 1-benzylsulfanylethyl butanoate

1-benzylsulfanylethyl butanoate (PubChem CID 102387800) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 1-benzylsulfanylethyl butanoate.

Molecular Properties

Compound Name1-benzylsulfanylethyl butanoate
PubChem CID102387800
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name1-benzylsulfanylethyl butanoate
SMILESCCCC(=O)OC(C)SCc1ccccc1
InChIInChI=1S/C13H18O2S/c1-3-7-13(14)15-11(2)16-10-12-8-5-4-6-9-12/h4-6,8-9,11H,3,7,10H2,1-2H3
InChIKeyXIRRNNLDKVZNFL-UHFFFAOYSA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-benzylsulfanyl-3,3,3-trifluoro-2-hydroxypropyl) butanoate
CID 139612418
methane;1-phenylethyl butanoate
CID 175131064
[(2R)-4-phenylbutan-2-yl] dodecanoate
CID 101268268
[(2S)-1-(2-phenylethoxy)propan-2-yl] butanoate
CID 102004019
1-phenylethyl butanoate;1-phenylethyl propanoate
CID 174922545
S-benzyl dodecanethioate;S-benzyl tetradecanethioate
CID 161441582
diphenoxymethyl butanoate
CID 66798097
(2S)-2-octadecanoyloxy-3-phenylpropanoic acid
CID 98548395
(2-phenylacetyl) butanoate
CID 54432060
butanoyloxy(triphenyl)phosphanium
CID 57167471
[(2S)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl] octadecanoate
CID 140818590
butan-2-yl 3-phenylpropanoate
CID 562005

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfanylethyl butanoate?
The IUPAC name of 1-benzylsulfanylethyl butanoate (CID 102387800) is 1-benzylsulfanylethyl butanoate.
What is the SMILES notation for 1-benzylsulfanylethyl butanoate?
The canonical SMILES for 1-benzylsulfanylethyl butanoate is CCCC(=O)OC(C)SCc1ccccc1.
What is the InChIKey of 1-benzylsulfanylethyl butanoate?
The InChIKey is XIRRNNLDKVZNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-3-7-13(14)15-11(2)16-10-12-8-5-4-6-9-12/h4-6,8-9,11H,3,7,10H2,1-2H3.
What are the key properties of 1-benzylsulfanylethyl butanoate?
1-benzylsulfanylethyl butanoate has a molecular weight of 238.35 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanylethyl butanoate is sourced from PubChem (CID 102387800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).