(2-ethylphenyl) 2-tert-butylsulfanylacetate

C14H20O2S — CID 78782017

IUPAC(2-ethylphenyl) 2-tert-butylsulfanylacetate
SMILESCCc1ccccc1OC(=O)CSC(C)(C)C
InChIInChI=1S/C14H20O2S/c1-5-11-8-6-7-9-12(11)16-13(15)10-17-14(2,3)4/h6-9H,5,10H2,1-4H3
InChIKeyFBFCZNQXOAQPBJ-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.69
Rot. Bonds4

About (2-ethylphenyl) 2-tert-butylsulfanylacetate

(2-ethylphenyl) 2-tert-butylsulfanylacetate (PubChem CID 78782017) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is (2-ethylphenyl) 2-tert-butylsulfanylacetate.

Molecular Properties

Compound Name(2-ethylphenyl) 2-tert-butylsulfanylacetate
PubChem CID78782017
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name(2-ethylphenyl) 2-tert-butylsulfanylacetate
SMILESCCc1ccccc1OC(=O)CSC(C)(C)C
InChIInChI=1S/C14H20O2S/c1-5-11-8-6-7-9-12(11)16-13(15)10-17-14(2,3)4/h6-9H,5,10H2,1-4H3
InChIKeyFBFCZNQXOAQPBJ-UHFFFAOYSA-N
XLogP3.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(2-ethylphenyl) 2,2-dimethylpropanedioate
CID 91723973
(2-methoxyphenyl)methyl 2-tert-butylsulfanylacetate
CID 84603147
(2-ethylphenyl) methyl carbonate
CID 67179071
4-(2-ethylphenoxy)-4-oxobutanoic acid
CID 54077022
(2-ethylphenyl) 2,2-dimethylbutanoate
CID 174752063
(2-fluorophenyl)methyl 2-tert-butylsulfanylacetate
CID 84603150
8-(2-ethylphenoxy)-8-oxooctanoic acid
CID 152546684
[2-(hydroxymethyl)phenyl] propanoate
CID 57284127
[2-(2,2-dimethylpropyl)phenyl] acetate
CID 167209036
carboxy (2-ethylphenyl) carbonate
CID 150563443
10-O-(2-ethylphenyl) 1-O-propyl decanedioate
CID 91711670
(2-ethylphenyl) 2-methylbut-2-enoate
CID 175294734

Frequently Asked Questions

What is the IUPAC name of (2-ethylphenyl) 2-tert-butylsulfanylacetate?
The IUPAC name of (2-ethylphenyl) 2-tert-butylsulfanylacetate (CID 78782017) is (2-ethylphenyl) 2-tert-butylsulfanylacetate.
What is the SMILES notation for (2-ethylphenyl) 2-tert-butylsulfanylacetate?
The canonical SMILES for (2-ethylphenyl) 2-tert-butylsulfanylacetate is CCc1ccccc1OC(=O)CSC(C)(C)C.
What is the InChIKey of (2-ethylphenyl) 2-tert-butylsulfanylacetate?
The InChIKey is FBFCZNQXOAQPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-5-11-8-6-7-9-12(11)16-13(15)10-17-14(2,3)4/h6-9H,5,10H2,1-4H3.
What are the key properties of (2-ethylphenyl) 2-tert-butylsulfanylacetate?
(2-ethylphenyl) 2-tert-butylsulfanylacetate has a molecular weight of 252.38 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylphenyl) 2-tert-butylsulfanylacetate is sourced from PubChem (CID 78782017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).