2-octan-3-ylsulfanylacetic acid

C10H20O2S — CID 146585944

IUPAC2-octan-3-ylsulfanylacetic acid
SMILESCCCCCC(CC)SCC(=O)O
InChIInChI=1S/C10H20O2S/c1-3-5-6-7-9(4-2)13-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)
InChIKeyYDJZLYPRVACONF-UHFFFAOYSA-N
MW204.33 g/mol
LogP3.16
Rot. Bonds8

About 2-octan-3-ylsulfanylacetic acid

2-octan-3-ylsulfanylacetic acid (PubChem CID 146585944) has the molecular formula C10H20O2S and a molecular weight of 204.33 g/mol. Its IUPAC name is 2-octan-3-ylsulfanylacetic acid.

Molecular Properties

Compound Name2-octan-3-ylsulfanylacetic acid
PubChem CID146585944
Molecular FormulaC10H20O2S
Molecular Weight204.33 g/mol
Exact Mass204.12
IUPAC Name2-octan-3-ylsulfanylacetic acid
SMILESCCCCCC(CC)SCC(=O)O
InChIInChI=1S/C10H20O2S/c1-3-5-6-7-9(4-2)13-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)
InChIKeyYDJZLYPRVACONF-UHFFFAOYSA-N
XLogP3.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.33
LogP ≤ 53.16
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

3-dodecan-3-ylsulfanylpropanoic acid
CID 150693246
3-octan-3-ylsulfanyloctane
CID 15742914
3-dodecan-6-ylsulfanylpropanoic acid
CID 174771221
3-ethyloctanoic acid;neodymium
CID 174650378
bis(3-ethyloctanoic acid);nickel
CID 176656697
3-ethylhexadecanoic acid
CID 14298660
14-methylsulfanyldocosanoic acid
CID 134128397
3-nonan-3-ylsulfanylnonane
CID 54313022
3-heptylpentanedioic acid
CID 14574131
3-tetradecyloctadecanoic acid
CID 18954670
9-ethyloctadecanoic acid
CID 11045212
7-ethyldodecanoic acid
CID 5282689

Frequently Asked Questions

What is the IUPAC name of 2-octan-3-ylsulfanylacetic acid?
The IUPAC name of 2-octan-3-ylsulfanylacetic acid (CID 146585944) is 2-octan-3-ylsulfanylacetic acid.
What is the SMILES notation for 2-octan-3-ylsulfanylacetic acid?
The canonical SMILES for 2-octan-3-ylsulfanylacetic acid is CCCCCC(CC)SCC(=O)O.
What is the InChIKey of 2-octan-3-ylsulfanylacetic acid?
The InChIKey is YDJZLYPRVACONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2S/c1-3-5-6-7-9(4-2)13-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12).
What are the key properties of 2-octan-3-ylsulfanylacetic acid?
2-octan-3-ylsulfanylacetic acid has a molecular weight of 204.33 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octan-3-ylsulfanylacetic acid is sourced from PubChem (CID 146585944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).