tert-butyl 2-[2-(4-bromophenoxy)ethylsulfanyl]acetate

C14H19BrO3S — CID 116687437

IUPACtert-butyl 2-[2-(4-bromophenoxy)ethylsulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSCCOc1ccc(Br)cc1
InChIInChI=1S/C14H19BrO3S/c1-14(2,3)18-13(16)10-19-9-8-17-12-6-4-11(15)5-7-12/h4-7H,8-10H2,1-3H3
InChIKeyLDVYENDQAZIGTN-UHFFFAOYSA-N
MW347.27 g/mol
LogP3.90
Rot. Bonds6

About tert-butyl 2-[2-(4-bromophenoxy)ethylsulfanyl]acetate

tert-butyl 2-[2-(4-bromophenoxy)ethylsulfanyl]acetate (PubChem CID 116687437) has the molecular formula C14H19BrO3S and a molecular weight of 347.27 g/mol. Its IUPAC name is tert-butyl 2-[2-(4-bromophenoxy)ethylsulfanyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-(4-bromophenoxy)ethylsulfanyl]acetate
PubChem CID116687437
Molecular FormulaC14H19BrO3S
Molecular Weight347.27 g/mol
Exact Mass346.02
IUPAC Nametert-butyl 2-[2-(4-bromophenoxy)ethylsulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSCCOc1ccc(Br)cc1
InChIInChI=1S/C14H19BrO3S/c1-14(2,3)18-13(16)10-19-9-8-17-12-6-4-11(15)5-7-12/h4-7H,8-10H2,1-3H3
InChIKeyLDVYENDQAZIGTN-UHFFFAOYSA-N
XLogP3.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.27
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-(4-bromophenoxy)ethylsulfanyl]propanoate
CID 60643410
1-bromo-4-[2-(2-methoxyethylsulfanyl)ethoxy]benzene
CID 60733175
1-bromo-4-(2-pentylsulfanylethoxy)benzene
CID 107754232
4-[2-(carboxymethylsulfanyl)ethoxy]benzoic acid
CID 23009893
2-(4-bromophenoxy)ethylsulfanyl hydrogen sulfate
CID 67944999
4-[2-(4-bromophenoxy)ethoxy]benzoic acid
CID 20984535
butyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylacetate
CID 115646715
tert-butyl (4S)-4-(4-bromophenoxy)pentanoate
CID 153054942
1-bromo-4-[2-(4-tert-butylphenoxy)ethoxy]benzene
CID 60627963
4-O-[2-(4-bromophenoxy)ethyl] 1-O-tert-butyl piperidine-1,4-dicarboxylate
CID 55393223
2-[2-(4-bromophenoxy)ethyl]-2-propan-2-ylpropane-1,3-diol
CID 79450916
2-[2-(4-fluorophenoxy)ethylsulfanyl]acetic acid
CID 43237542

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(4-bromophenoxy)ethylsulfanyl]acetate?
The IUPAC name of tert-butyl 2-[2-(4-bromophenoxy)ethylsulfanyl]acetate (CID 116687437) is tert-butyl 2-[2-(4-bromophenoxy)ethylsulfanyl]acetate.
What is the SMILES notation for tert-butyl 2-[2-(4-bromophenoxy)ethylsulfanyl]acetate?
The canonical SMILES for tert-butyl 2-[2-(4-bromophenoxy)ethylsulfanyl]acetate is CC(C)(C)OC(=O)CSCCOc1ccc(Br)cc1.
What is the InChIKey of tert-butyl 2-[2-(4-bromophenoxy)ethylsulfanyl]acetate?
The InChIKey is LDVYENDQAZIGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO3S/c1-14(2,3)18-13(16)10-19-9-8-17-12-6-4-11(15)5-7-12/h4-7H,8-10H2,1-3H3.
What are the key properties of tert-butyl 2-[2-(4-bromophenoxy)ethylsulfanyl]acetate?
tert-butyl 2-[2-(4-bromophenoxy)ethylsulfanyl]acetate has a molecular weight of 347.27 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(4-bromophenoxy)ethylsulfanyl]acetate is sourced from PubChem (CID 116687437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).