tert-butyl 5-ethylsulfanylpentanoate

C11H22O2S — CID 121217505

IUPACtert-butyl 5-ethylsulfanylpentanoate
SMILESCCSCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C11H22O2S/c1-5-14-9-7-6-8-10(12)13-11(2,3)4/h5-9H2,1-4H3
InChIKeyBKEJWTWLMKHHOK-UHFFFAOYSA-N
MW218.36 g/mol
LogP3.25
Rot. Bonds6

About tert-butyl 5-ethylsulfanylpentanoate

tert-butyl 5-ethylsulfanylpentanoate (PubChem CID 121217505) has the molecular formula C11H22O2S and a molecular weight of 218.36 g/mol. Its IUPAC name is tert-butyl 5-ethylsulfanylpentanoate.

Molecular Properties

Compound Nametert-butyl 5-ethylsulfanylpentanoate
PubChem CID121217505
Molecular FormulaC11H22O2S
Molecular Weight218.36 g/mol
Exact Mass218.13
IUPAC Nametert-butyl 5-ethylsulfanylpentanoate
SMILESCCSCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C11H22O2S/c1-5-14-9-7-6-8-10(12)13-11(2,3)4/h5-9H2,1-4H3
InChIKeyBKEJWTWLMKHHOK-UHFFFAOYSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl pentanedioate
CID 3016405
tert-butyl 11-propan-2-ylsulfanylundecanoate
CID 164916233
tert-butyl octacosanoate
CID 174872722
tert-butyl decanoate;hydrochloride
CID 172828660
butane;tert-butyl nonanoate
CID 175191905
tert-butyl decanoate;hydrobromide
CID 172791977
tert-butyl dodecanoate;hydrate
CID 159574999
tert-butyl pentanoate;hydrazine
CID 174371267
tert-butyl 7-amino-7-oxoheptanoate
CID 88902812
tert-butyl 16-hydroxyhexadecanoate
CID 118542708
tert-butyl octanoate;oxalic acid
CID 175523196
tert-butyl heptanoate;dimethylphosphane
CID 175245603

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-ethylsulfanylpentanoate?
The IUPAC name of tert-butyl 5-ethylsulfanylpentanoate (CID 121217505) is tert-butyl 5-ethylsulfanylpentanoate.
What is the SMILES notation for tert-butyl 5-ethylsulfanylpentanoate?
The canonical SMILES for tert-butyl 5-ethylsulfanylpentanoate is CCSCCCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-ethylsulfanylpentanoate?
The InChIKey is BKEJWTWLMKHHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2S/c1-5-14-9-7-6-8-10(12)13-11(2,3)4/h5-9H2,1-4H3.
What are the key properties of tert-butyl 5-ethylsulfanylpentanoate?
tert-butyl 5-ethylsulfanylpentanoate has a molecular weight of 218.36 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-ethylsulfanylpentanoate is sourced from PubChem (CID 121217505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).