2-ethylsulfanylhexanedioic acid

C8H14O4S — CID 102267605

IUPAC2-ethylsulfanylhexanedioic acid
SMILESCCSC(CCCC(=O)O)C(=O)O
InChIInChI=1S/C8H14O4S/c1-2-13-6(8(11)12)4-3-5-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12)
InChIKeyJWCDMYVJZHDVHY-UHFFFAOYSA-N
MW206.26 g/mol
LogP1.45
Rot. Bonds7

About 2-ethylsulfanylhexanedioic acid

2-ethylsulfanylhexanedioic acid (PubChem CID 102267605) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is 2-ethylsulfanylhexanedioic acid.

Molecular Properties

Compound Name2-ethylsulfanylhexanedioic acid
PubChem CID102267605
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name2-ethylsulfanylhexanedioic acid
SMILESCCSC(CCCC(=O)O)C(=O)O
InChIInChI=1S/C8H14O4S/c1-2-13-6(8(11)12)4-3-5-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12)
InChIKeyJWCDMYVJZHDVHY-UHFFFAOYSA-N
XLogP1.45
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-ethylsulfanylpentanoic acid
CID 1201456
2-(carboxymethylsulfanyl)heptanedioic acid
CID 54215947
3-ethylsulfanylheptan-2-one
CID 15473446
2-(disulfanyl)undecanoic acid
CID 141134251
2-decylhexanedioic acid;2-octylhexanedioic acid
CID 87982352
2-dodecylsulfanylhexanoic acid
CID 89266983
2-hexadecylsulfanylhexanoic acid
CID 58722589
(5S)-5-hydroxydecanoic acid
CID 6604110
5-hydroxydecanoic acid
CID 161390265
2-nonan-5-ylhexanedioic acid
CID 19830332
2-hydroxyoctadecanoic acid;octadecanoic acid
CID 87989363
2,4-bis(tetradecylsulfanyl)butanoic acid;butanoic acid
CID 88835725

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylhexanedioic acid?
The IUPAC name of 2-ethylsulfanylhexanedioic acid (CID 102267605) is 2-ethylsulfanylhexanedioic acid.
What is the SMILES notation for 2-ethylsulfanylhexanedioic acid?
The canonical SMILES for 2-ethylsulfanylhexanedioic acid is CCSC(CCCC(=O)O)C(=O)O.
What is the InChIKey of 2-ethylsulfanylhexanedioic acid?
The InChIKey is JWCDMYVJZHDVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-2-13-6(8(11)12)4-3-5-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 2-ethylsulfanylhexanedioic acid?
2-ethylsulfanylhexanedioic acid has a molecular weight of 206.26 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylhexanedioic acid is sourced from PubChem (CID 102267605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).