8-propan-2-ylsulfanyloctanoic acid

C11H22O2S — CID 18796036

IUPAC8-propan-2-ylsulfanyloctanoic acid
SMILESCC(C)SCCCCCCCC(=O)O
InChIInChI=1S/C11H22O2S/c1-10(2)14-9-7-5-3-4-6-8-11(12)13/h10H,3-9H2,1-2H3,(H,12,13)
InChIKeyXVMBLJBUMCEVNW-UHFFFAOYSA-N
MW218.36 g/mol
LogP3.55
Rot. Bonds9

About 8-propan-2-ylsulfanyloctanoic acid

8-propan-2-ylsulfanyloctanoic acid (PubChem CID 18796036) has the molecular formula C11H22O2S and a molecular weight of 218.36 g/mol. Its IUPAC name is 8-propan-2-ylsulfanyloctanoic acid.

Molecular Properties

Compound Name8-propan-2-ylsulfanyloctanoic acid
PubChem CID18796036
Molecular FormulaC11H22O2S
Molecular Weight218.36 g/mol
Exact Mass218.13
IUPAC Name8-propan-2-ylsulfanyloctanoic acid
SMILESCC(C)SCCCCCCCC(=O)O
InChIInChI=1S/C11H22O2S/c1-10(2)14-9-7-5-3-4-6-8-11(12)13/h10H,3-9H2,1-2H3,(H,12,13)
InChIKeyXVMBLJBUMCEVNW-UHFFFAOYSA-N
XLogP3.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-octadecylsulfanylhexanoic acid
CID 21260175
5-(2-methylpropylsulfanyl)pentanoic acid
CID 28982152
6-(5-carboxypentylsulfanyl)hexanoic acid
CID 11108146
10-(9-carboxynonylsulfanyl)decanoic acid
CID 22572392
ethane-1,1-diol;hexanedioic acid
CID 160553867
copper;6-methylheptanoic acid;7-methyloctanoic acid
CID 170842842
methanol;tridecanedioic acid
CID 175511493
12-(acetyldisulfanyl)dodecanoic acid
CID 102500043
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
tridecanedioic acid;undecanedioic acid
CID 158333715
heptadecanedioic acid
CID 3083765

Frequently Asked Questions

What is the IUPAC name of 8-propan-2-ylsulfanyloctanoic acid?
The IUPAC name of 8-propan-2-ylsulfanyloctanoic acid (CID 18796036) is 8-propan-2-ylsulfanyloctanoic acid.
What is the SMILES notation for 8-propan-2-ylsulfanyloctanoic acid?
The canonical SMILES for 8-propan-2-ylsulfanyloctanoic acid is CC(C)SCCCCCCCC(=O)O.
What is the InChIKey of 8-propan-2-ylsulfanyloctanoic acid?
The InChIKey is XVMBLJBUMCEVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2S/c1-10(2)14-9-7-5-3-4-6-8-11(12)13/h10H,3-9H2,1-2H3,(H,12,13).
What are the key properties of 8-propan-2-ylsulfanyloctanoic acid?
8-propan-2-ylsulfanyloctanoic acid has a molecular weight of 218.36 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-propan-2-ylsulfanyloctanoic acid is sourced from PubChem (CID 18796036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).