6-sulfanyl-9-sulfanylidenedodecanoic acid

C12H22O2S2 — CID 57083574

IUPAC6-sulfanyl-9-sulfanylidenedodecanoic acid
SMILESCCCC(=S)CCC(S)CCCCC(=O)O
InChIInChI=1S/C12H22O2S2/c1-2-5-10(15)8-9-11(16)6-3-4-7-12(13)14/h11,16H,2-9H2,1H3,(H,13,14)
InChIKeyOPBUTBPYGRWDBW-UHFFFAOYSA-N
MW262.44 g/mol
LogP3.88
Rot. Bonds10

About 6-sulfanyl-9-sulfanylidenedodecanoic acid

6-sulfanyl-9-sulfanylidenedodecanoic acid (PubChem CID 57083574) has the molecular formula C12H22O2S2 and a molecular weight of 262.44 g/mol. Its IUPAC name is 6-sulfanyl-9-sulfanylidenedodecanoic acid.

Molecular Properties

Compound Name6-sulfanyl-9-sulfanylidenedodecanoic acid
PubChem CID57083574
Molecular FormulaC12H22O2S2
Molecular Weight262.44 g/mol
Exact Mass262.11
IUPAC Name6-sulfanyl-9-sulfanylidenedodecanoic acid
SMILESCCCC(=S)CCC(S)CCCCC(=O)O
InChIInChI=1S/C12H22O2S2/c1-2-5-10(15)8-9-11(16)6-3-4-7-12(13)14/h11,16H,2-9H2,1H3,(H,13,14)
InChIKeyOPBUTBPYGRWDBW-UHFFFAOYSA-N
XLogP3.88
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

10-sulfanyloctadecanoic acid
CID 57260678
4-sulfanyldecanoic acid
CID 57100118
8-hydroxy-6-sulfanyloctanoic acid
CID 58947895
16-hydroxy-15-sulfanylhexadecanoic acid
CID 123963183
2-sulfanyloctanoic acid;6-sulfanyloctanoic acid
CID 141196496
5,10-bis(sulfanyl)decanoic acid
CID 87537400
8-methyl-4-sulfanylnonanoic acid
CID 19920809
6-oxononanoic acid
CID 5282981
4,7-bis(sulfanyl)heptanoic acid
CID 87537007
3-sulfanylhenicosanoic acid
CID 57128835
23-pentylpentatetracontanedioic acid
CID 141048477
docosanoic acid;1-sulfanylethanol
CID 159479410

Frequently Asked Questions

What is the IUPAC name of 6-sulfanyl-9-sulfanylidenedodecanoic acid?
The IUPAC name of 6-sulfanyl-9-sulfanylidenedodecanoic acid (CID 57083574) is 6-sulfanyl-9-sulfanylidenedodecanoic acid.
What is the SMILES notation for 6-sulfanyl-9-sulfanylidenedodecanoic acid?
The canonical SMILES for 6-sulfanyl-9-sulfanylidenedodecanoic acid is CCCC(=S)CCC(S)CCCCC(=O)O.
What is the InChIKey of 6-sulfanyl-9-sulfanylidenedodecanoic acid?
The InChIKey is OPBUTBPYGRWDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S2/c1-2-5-10(15)8-9-11(16)6-3-4-7-12(13)14/h11,16H,2-9H2,1H3,(H,13,14).
What are the key properties of 6-sulfanyl-9-sulfanylidenedodecanoic acid?
6-sulfanyl-9-sulfanylidenedodecanoic acid has a molecular weight of 262.44 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-sulfanyl-9-sulfanylidenedodecanoic acid is sourced from PubChem (CID 57083574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).