2-(6-octylsulfanylhexylsulfanyl)acetic acid

C16H32O2S2 — CID 102095686

IUPAC2-(6-octylsulfanylhexylsulfanyl)acetic acid
SMILESCCCCCCCCSCCCCCCSCC(=O)O
InChIInChI=1S/C16H32O2S2/c1-2-3-4-5-6-9-12-19-13-10-7-8-11-14-20-15-16(17)18/h2-15H2,1H3,(H,17,18)
InChIKeyZFGHMHSPGBBWPB-UHFFFAOYSA-N
MW320.56 g/mol
LogP5.46
Rot. Bonds16

About 2-(6-octylsulfanylhexylsulfanyl)acetic acid

2-(6-octylsulfanylhexylsulfanyl)acetic acid (PubChem CID 102095686) has the molecular formula C16H32O2S2 and a molecular weight of 320.56 g/mol. Its IUPAC name is 2-(6-octylsulfanylhexylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-(6-octylsulfanylhexylsulfanyl)acetic acid
PubChem CID102095686
Molecular FormulaC16H32O2S2
Molecular Weight320.56 g/mol
Exact Mass320.18
IUPAC Name2-(6-octylsulfanylhexylsulfanyl)acetic acid
SMILESCCCCCCCCSCCCCCCSCC(=O)O
InChIInChI=1S/C16H32O2S2/c1-2-3-4-5-6-9-12-19-13-10-7-8-11-14-20-15-16(17)18/h2-15H2,1H3,(H,17,18)
InChIKeyZFGHMHSPGBBWPB-UHFFFAOYSA-N
XLogP5.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.56
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z)-octadec-9-enyl]sulfanylacetic acid
CID 158077837
2-[(E)-11-pentylsulfanylundec-8-enyl]sulfanylacetic acid
CID 87265127
6-octadecylsulfanylhexanoic acid
CID 21260175
CID 131881076
CID 131881076
2-[3-[3-[3-(carboxymethylsulfanyl)propylsulfanyl]propylsulfanyl]propylsulfanyl]acetic acid;rhodium-105(3+)
CID 10457749
1-nonylsulfanyldodecane
CID 87077738
1-tetracosylsulfanyloctacosane
CID 87077758
1-octadecylsulfanyloctacosane
CID 87077538
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-dodecylsulfanylicosane
CID 87077505
1-hexylsulfanylicosane
CID 87077585
1-hexylsulfanyloctane
CID 15742910

Frequently Asked Questions

What is the IUPAC name of 2-(6-octylsulfanylhexylsulfanyl)acetic acid?
The IUPAC name of 2-(6-octylsulfanylhexylsulfanyl)acetic acid (CID 102095686) is 2-(6-octylsulfanylhexylsulfanyl)acetic acid.
What is the SMILES notation for 2-(6-octylsulfanylhexylsulfanyl)acetic acid?
The canonical SMILES for 2-(6-octylsulfanylhexylsulfanyl)acetic acid is CCCCCCCCSCCCCCCSCC(=O)O.
What is the InChIKey of 2-(6-octylsulfanylhexylsulfanyl)acetic acid?
The InChIKey is ZFGHMHSPGBBWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2S2/c1-2-3-4-5-6-9-12-19-13-10-7-8-11-14-20-15-16(17)18/h2-15H2,1H3,(H,17,18).
What are the key properties of 2-(6-octylsulfanylhexylsulfanyl)acetic acid?
2-(6-octylsulfanylhexylsulfanyl)acetic acid has a molecular weight of 320.56 g/mol, XLogP of 5.46, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-octylsulfanylhexylsulfanyl)acetic acid is sourced from PubChem (CID 102095686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).