1-phenylsulfanylethyl 2,2-dimethylpropanoate

C13H18O2S — CID 14338626

IUPAC1-phenylsulfanylethyl 2,2-dimethylpropanoate
SMILESCC(OC(=O)C(C)(C)C)Sc1ccccc1
InChIInChI=1S/C13H18O2S/c1-10(15-12(14)13(2,3)4)16-11-8-6-5-7-9-11/h5-10H,1-4H3
InChIKeyLTLOYOOBOHSHBT-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.71
Rot. Bonds3

About 1-phenylsulfanylethyl 2,2-dimethylpropanoate

1-phenylsulfanylethyl 2,2-dimethylpropanoate (PubChem CID 14338626) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 1-phenylsulfanylethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name1-phenylsulfanylethyl 2,2-dimethylpropanoate
PubChem CID14338626
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name1-phenylsulfanylethyl 2,2-dimethylpropanoate
SMILESCC(OC(=O)C(C)(C)C)Sc1ccccc1
InChIInChI=1S/C13H18O2S/c1-10(15-12(14)13(2,3)4)16-11-8-6-5-7-9-11/h5-10H,1-4H3
InChIKeyLTLOYOOBOHSHBT-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.71
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-(4-methylsulfanylphenyl)sulfanylethyl 2,2,2-trifluoroacetate
CID 101101413
(2S)-3-hydroxy-3-methyl-2-phenylsulfanylbutanoic acid
CID 124639034
1-[4-[4-[1-(4-hydroxyphenyl)-1-phenylethyl]phenyl]phenyl]sulfanylethyl acetate
CID 143675264
(2S)-N-tert-butyl-2-phenylsulfanylpropanamide
CID 875313
[(1R)-2-chloro-2-oxo-1-phenylethyl] 2,2-dimethylpropanoate
CID 86649875
methyl (2R,3R)-2,3-bis(2,2-dimethylpropanoyloxy)-4-oxo-5-phenylsulfanylpentanoate
CID 101061027
(2S)-2-hydroxy-2-phenylsulfanylacetic acid
CID 69088951
(2S)-2-phenylsulfanylpropanoate
CID 7127744
methyl (2R,3S)-2-methyl-3-phenylsulfanylbutanoate
CID 10353592
1-methoxy-1-phenylsulfanylpropan-2-one
CID 12617819
methyl (2R)-3-hydroxy-4,4-dimethyl-2-[(1S)-1-phenylsulfanylethyl]pentanoate
CID 100933052
[(2R)-2-bromo-3,3,3-trifluoro-1-phenylsulfanylpropyl] acetate
CID 138970977

Frequently Asked Questions

What is the IUPAC name of 1-phenylsulfanylethyl 2,2-dimethylpropanoate?
The IUPAC name of 1-phenylsulfanylethyl 2,2-dimethylpropanoate (CID 14338626) is 1-phenylsulfanylethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 1-phenylsulfanylethyl 2,2-dimethylpropanoate?
The canonical SMILES for 1-phenylsulfanylethyl 2,2-dimethylpropanoate is CC(OC(=O)C(C)(C)C)Sc1ccccc1.
What is the InChIKey of 1-phenylsulfanylethyl 2,2-dimethylpropanoate?
The InChIKey is LTLOYOOBOHSHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-10(15-12(14)13(2,3)4)16-11-8-6-5-7-9-11/h5-10H,1-4H3.
What are the key properties of 1-phenylsulfanylethyl 2,2-dimethylpropanoate?
1-phenylsulfanylethyl 2,2-dimethylpropanoate has a molecular weight of 238.35 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylsulfanylethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 14338626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).