2,2,3,3,4,4,5,5,6-nonakis(sulfanyl)nonanoic acid

C9H18O2S9 — CID 175338628

IUPAC2,2,3,3,4,4,5,5,6-nonakis(sulfanyl)nonanoic acid
SMILESCCCC(S)C(S)(S)C(S)(S)C(S)(S)C(S)(S)C(=O)O
InChIInChI=1S/C9H18O2S9/c1-2-3-4(12)6(13,14)8(17,18)9(19,20)7(15,16)5(10)11/h4,12-20H,2-3H2,1H3,(H,10,11)
InChIKeyMYJVVTCVCFYHFA-UHFFFAOYSA-N
MW446.84 g/mol
LogP3.39
Rot. Bonds7

About 2,2,3,3,4,4,5,5,6-nonakis(sulfanyl)nonanoic acid

2,2,3,3,4,4,5,5,6-nonakis(sulfanyl)nonanoic acid (PubChem CID 175338628) has the molecular formula C9H18O2S9 and a molecular weight of 446.84 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6-nonakis(sulfanyl)nonanoic acid.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6-nonakis(sulfanyl)nonanoic acid
PubChem CID175338628
Molecular FormulaC9H18O2S9
Molecular Weight446.84 g/mol
Exact Mass445.88
IUPAC Name2,2,3,3,4,4,5,5,6-nonakis(sulfanyl)nonanoic acid
SMILESCCCC(S)C(S)(S)C(S)(S)C(S)(S)C(S)(S)C(=O)O
InChIInChI=1S/C9H18O2S9/c1-2-3-4(12)6(13,14)8(17,18)9(19,20)7(15,16)5(10)11/h4,12-20H,2-3H2,1H3,(H,10,11)
InChIKeyMYJVVTCVCFYHFA-UHFFFAOYSA-N
XLogP3.39
TPSA37.30 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.84
LogP ≤ 53.39
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,2,3-tris(sulfanyl)pentanoic acid
CID 122472024
5,5-dimethyloctane-4-thiol
CID 175152485
2,2-di(heptan-4-yl)propanedioic acid
CID 91100527
6,9-bis(sulfanyl)tetradecane-4,5,8,9-tetracarboxylic acid
CID 154417552
butane-1,1-dithiol;bis(2-sulfanylacetic acid)
CID 159854411
2-hydroxypentane-1,1,1-tricarboxylic acid
CID 175083274
2,2-diethyl-3-sulfanylbutanoic acid
CID 88842800
2,2-bis(4-hydroxyoctyl)propanedioic acid
CID 146624626
butane-1,1-diol;bis(3-methyl-3-sulfanylbutanoic acid)
CID 174211945
(3R)-3-hydroxy-2,2-dimethylhexanoic acid
CID 45380206
(3S)-3-hydroxy-2,2-dimethylhexanoic acid
CID 45380205
2-hydroxy-3-methyl-2-propan-2-ylhexanoic acid
CID 79303936

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6-nonakis(sulfanyl)nonanoic acid?
The IUPAC name of 2,2,3,3,4,4,5,5,6-nonakis(sulfanyl)nonanoic acid (CID 175338628) is 2,2,3,3,4,4,5,5,6-nonakis(sulfanyl)nonanoic acid.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6-nonakis(sulfanyl)nonanoic acid?
The canonical SMILES for 2,2,3,3,4,4,5,5,6-nonakis(sulfanyl)nonanoic acid is CCCC(S)C(S)(S)C(S)(S)C(S)(S)C(S)(S)C(=O)O.
What is the InChIKey of 2,2,3,3,4,4,5,5,6-nonakis(sulfanyl)nonanoic acid?
The InChIKey is MYJVVTCVCFYHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S9/c1-2-3-4(12)6(13,14)8(17,18)9(19,20)7(15,16)5(10)11/h4,12-20H,2-3H2,1H3,(H,10,11).
What are the key properties of 2,2,3,3,4,4,5,5,6-nonakis(sulfanyl)nonanoic acid?
2,2,3,3,4,4,5,5,6-nonakis(sulfanyl)nonanoic acid has a molecular weight of 446.84 g/mol, XLogP of 3.39, 7 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6-nonakis(sulfanyl)nonanoic acid is sourced from PubChem (CID 175338628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).