diethyl 2-(ethylsulfanylmethyl)pentanedioate

C12H22O4S — CID 121014042

IUPACdiethyl 2-(ethylsulfanylmethyl)pentanedioate
SMILESCCOC(=O)CCC(CSCC)C(=O)OCC
InChIInChI=1S/C12H22O4S/c1-4-15-11(13)8-7-10(9-17-6-3)12(14)16-5-2/h10H,4-9H2,1-3H3
InChIKeyGNNNFGBVADNFOS-UHFFFAOYSA-N
MW262.37 g/mol
LogP2.26
Rot. Bonds9

About diethyl 2-(ethylsulfanylmethyl)pentanedioate

diethyl 2-(ethylsulfanylmethyl)pentanedioate (PubChem CID 121014042) has the molecular formula C12H22O4S and a molecular weight of 262.37 g/mol. Its IUPAC name is diethyl 2-(ethylsulfanylmethyl)pentanedioate.

Molecular Properties

Compound Namediethyl 2-(ethylsulfanylmethyl)pentanedioate
PubChem CID121014042
Molecular FormulaC12H22O4S
Molecular Weight262.37 g/mol
Exact Mass262.12
IUPAC Namediethyl 2-(ethylsulfanylmethyl)pentanedioate
SMILESCCOC(=O)CCC(CSCC)C(=O)OCC
InChIInChI=1S/C12H22O4S/c1-4-15-11(13)8-7-10(9-17-6-3)12(14)16-5-2/h10H,4-9H2,1-3H3
InChIKeyGNNNFGBVADNFOS-UHFFFAOYSA-N
XLogP2.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(ethylsulfanylmethyl)pentanedioate?
The IUPAC name of diethyl 2-(ethylsulfanylmethyl)pentanedioate (CID 121014042) is diethyl 2-(ethylsulfanylmethyl)pentanedioate.
What is the SMILES notation for diethyl 2-(ethylsulfanylmethyl)pentanedioate?
The canonical SMILES for diethyl 2-(ethylsulfanylmethyl)pentanedioate is CCOC(=O)CCC(CSCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(ethylsulfanylmethyl)pentanedioate?
The InChIKey is GNNNFGBVADNFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4S/c1-4-15-11(13)8-7-10(9-17-6-3)12(14)16-5-2/h10H,4-9H2,1-3H3.
What are the key properties of diethyl 2-(ethylsulfanylmethyl)pentanedioate?
diethyl 2-(ethylsulfanylmethyl)pentanedioate has a molecular weight of 262.37 g/mol, XLogP of 2.26, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(ethylsulfanylmethyl)pentanedioate is sourced from PubChem (CID 121014042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).