2-ethylsulfanyl-2-methylhexanoic acid

C9H18O2S — CID 167523833

IUPAC2-ethylsulfanyl-2-methylhexanoic acid
SMILESCCCCC(C)(SCC)C(=O)O
InChIInChI=1S/C9H18O2S/c1-4-6-7-9(3,8(10)11)12-5-2/h4-7H2,1-3H3,(H,10,11)
InChIKeyYGXXJEHPGSECJJ-UHFFFAOYSA-N
MW190.31 g/mol
LogP2.77
Rot. Bonds6

About 2-ethylsulfanyl-2-methylhexanoic acid

2-ethylsulfanyl-2-methylhexanoic acid (PubChem CID 167523833) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is 2-ethylsulfanyl-2-methylhexanoic acid.

Molecular Properties

Compound Name2-ethylsulfanyl-2-methylhexanoic acid
PubChem CID167523833
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Name2-ethylsulfanyl-2-methylhexanoic acid
SMILESCCCCC(C)(SCC)C(=O)O
InChIInChI=1S/C9H18O2S/c1-4-6-7-9(3,8(10)11)12-5-2/h4-7H2,1-3H3,(H,10,11)
InChIKeyYGXXJEHPGSECJJ-UHFFFAOYSA-N
XLogP2.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-2-methylhexanoic acid?
The IUPAC name of 2-ethylsulfanyl-2-methylhexanoic acid (CID 167523833) is 2-ethylsulfanyl-2-methylhexanoic acid.
What is the SMILES notation for 2-ethylsulfanyl-2-methylhexanoic acid?
The canonical SMILES for 2-ethylsulfanyl-2-methylhexanoic acid is CCCCC(C)(SCC)C(=O)O.
What is the InChIKey of 2-ethylsulfanyl-2-methylhexanoic acid?
The InChIKey is YGXXJEHPGSECJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-4-6-7-9(3,8(10)11)12-5-2/h4-7H2,1-3H3,(H,10,11).
What are the key properties of 2-ethylsulfanyl-2-methylhexanoic acid?
2-ethylsulfanyl-2-methylhexanoic acid has a molecular weight of 190.31 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-2-methylhexanoic acid is sourced from PubChem (CID 167523833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).