tert-butyl 5-(methylsulfinylmethylsulfanylmethyl)cyclopentene-1-carboxylate

C13H22O3S2 — CID 18173177

IUPACtert-butyl 5-(methylsulfinylmethylsulfanylmethyl)cyclopentene-1-carboxylate
SMILESCS(=O)CSCC1CCC=C1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22O3S2/c1-13(2,3)16-12(14)11-7-5-6-10(11)8-17-9-18(4)15/h7,10H,5-6,8-9H2,1-4H3
InChIKeyNTGKPZZHJGLFAT-UHFFFAOYSA-N
MW290.45 g/mol
LogP2.73
Rot. Bonds5

About tert-butyl 5-(methylsulfinylmethylsulfanylmethyl)cyclopentene-1-carboxylate

tert-butyl 5-(methylsulfinylmethylsulfanylmethyl)cyclopentene-1-carboxylate (PubChem CID 18173177) has the molecular formula C13H22O3S2 and a molecular weight of 290.45 g/mol. Its IUPAC name is tert-butyl 5-(methylsulfinylmethylsulfanylmethyl)cyclopentene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(methylsulfinylmethylsulfanylmethyl)cyclopentene-1-carboxylate
PubChem CID18173177
Molecular FormulaC13H22O3S2
Molecular Weight290.45 g/mol
Exact Mass290.10
IUPAC Nametert-butyl 5-(methylsulfinylmethylsulfanylmethyl)cyclopentene-1-carboxylate
SMILESCS(=O)CSCC1CCC=C1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22O3S2/c1-13(2,3)16-12(14)11-7-5-6-10(11)8-17-9-18(4)15/h7,10H,5-6,8-9H2,1-4H3
InChIKeyNTGKPZZHJGLFAT-UHFFFAOYSA-N
XLogP2.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(methylsulfinylmethylsulfanylmethyl)cyclopentene-1-carboxylate?
The IUPAC name of tert-butyl 5-(methylsulfinylmethylsulfanylmethyl)cyclopentene-1-carboxylate (CID 18173177) is tert-butyl 5-(methylsulfinylmethylsulfanylmethyl)cyclopentene-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(methylsulfinylmethylsulfanylmethyl)cyclopentene-1-carboxylate?
The canonical SMILES for tert-butyl 5-(methylsulfinylmethylsulfanylmethyl)cyclopentene-1-carboxylate is CS(=O)CSCC1CCC=C1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-(methylsulfinylmethylsulfanylmethyl)cyclopentene-1-carboxylate?
The InChIKey is NTGKPZZHJGLFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3S2/c1-13(2,3)16-12(14)11-7-5-6-10(11)8-17-9-18(4)15/h7,10H,5-6,8-9H2,1-4H3.
What are the key properties of tert-butyl 5-(methylsulfinylmethylsulfanylmethyl)cyclopentene-1-carboxylate?
tert-butyl 5-(methylsulfinylmethylsulfanylmethyl)cyclopentene-1-carboxylate has a molecular weight of 290.45 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(methylsulfinylmethylsulfanylmethyl)cyclopentene-1-carboxylate is sourced from PubChem (CID 18173177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).