2-(decasulfanyl)decanoic acid

C10H20O2S10 — CID 162351605

IUPAC2-(decasulfanyl)decanoic acid
SMILESCCCCCCCCC(SSSSSSSSSS)C(=O)O
InChIInChI=1S/C10H20O2S10/c1-2-3-4-5-6-7-8-9(10(11)12)14-16-18-20-22-21-19-17-15-13/h9,13H,2-8H2,1H3,(H,11,12)
InChIKeyWLMMEZSZWRJRIZ-UHFFFAOYSA-N
MW492.94 g/mol
LogP8.95
Rot. Bonds17

About 2-(decasulfanyl)decanoic acid

2-(decasulfanyl)decanoic acid (PubChem CID 162351605) has the molecular formula C10H20O2S10 and a molecular weight of 492.94 g/mol. Its IUPAC name is 2-(decasulfanyl)decanoic acid.

Molecular Properties

Compound Name2-(decasulfanyl)decanoic acid
PubChem CID162351605
Molecular FormulaC10H20O2S10
Molecular Weight492.94 g/mol
Exact Mass491.87
IUPAC Name2-(decasulfanyl)decanoic acid
SMILESCCCCCCCCC(SSSSSSSSSS)C(=O)O
InChIInChI=1S/C10H20O2S10/c1-2-3-4-5-6-7-8-9(10(11)12)14-16-18-20-22-21-19-17-15-13/h9,13H,2-8H2,1H3,(H,11,12)
InChIKeyWLMMEZSZWRJRIZ-UHFFFAOYSA-N
XLogP8.95
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500492.94
LogP ≤ 58.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(disulfanyl)undecanoic acid
CID 141134251
2-(dodecyltrisulfanyl)pentanoic acid
CID 175541282
2-acetylsulfanyloctanoic acid
CID 87865763
2-acetylsulfanylhexadecanoic acid
CID 118540049
2-dodecylsulfanylhexanoic acid
CID 89266983
2-hexadecylsulfanylhexanoic acid
CID 58722589
2-octylpropanedioic acid
CID 12972
2-nonacosylpropanedioic acid
CID 19851286
2-icosylpropanedioic acid
CID 11582738
(2R)-2-ethyldodecanoic acid
CID 98093060
2-ethyloctanoic acid;hexakis(hexane)
CID 173225823
2-fluoroundecanoic acid
CID 24976101

Frequently Asked Questions

What is the IUPAC name of 2-(decasulfanyl)decanoic acid?
The IUPAC name of 2-(decasulfanyl)decanoic acid (CID 162351605) is 2-(decasulfanyl)decanoic acid.
What is the SMILES notation for 2-(decasulfanyl)decanoic acid?
The canonical SMILES for 2-(decasulfanyl)decanoic acid is CCCCCCCCC(SSSSSSSSSS)C(=O)O.
What is the InChIKey of 2-(decasulfanyl)decanoic acid?
The InChIKey is WLMMEZSZWRJRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2S10/c1-2-3-4-5-6-7-8-9(10(11)12)14-16-18-20-22-21-19-17-15-13/h9,13H,2-8H2,1H3,(H,11,12).
What are the key properties of 2-(decasulfanyl)decanoic acid?
2-(decasulfanyl)decanoic acid has a molecular weight of 492.94 g/mol, XLogP of 8.95, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(decasulfanyl)decanoic acid is sourced from PubChem (CID 162351605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).