2,3,4,5,6,7,8,9,9-nonakis(sulfanyl)nonanoic acid

C9H18O2S9 — CID 175338630

IUPAC2,3,4,5,6,7,8,9,9-nonakis(sulfanyl)nonanoic acid
SMILESO=C(O)C(S)C(S)C(S)C(S)C(S)C(S)C(S)C(S)S
InChIInChI=1S/C9H18O2S9/c10-8(11)6(17)4(15)2(13)1(12)3(14)5(16)7(18)9(19)20/h1-7,9,12-20H,(H,10,11)
InChIKeyFBRYMHNQEVLZIK-UHFFFAOYSA-N
MW446.84 g/mol
LogP2.35
Rot. Bonds8

About 2,3,4,5,6,7,8,9,9-nonakis(sulfanyl)nonanoic acid

2,3,4,5,6,7,8,9,9-nonakis(sulfanyl)nonanoic acid (PubChem CID 175338630) has the molecular formula C9H18O2S9 and a molecular weight of 446.84 g/mol. Its IUPAC name is 2,3,4,5,6,7,8,9,9-nonakis(sulfanyl)nonanoic acid.

Molecular Properties

Compound Name2,3,4,5,6,7,8,9,9-nonakis(sulfanyl)nonanoic acid
PubChem CID175338630
Molecular FormulaC9H18O2S9
Molecular Weight446.84 g/mol
Exact Mass445.88
IUPAC Name2,3,4,5,6,7,8,9,9-nonakis(sulfanyl)nonanoic acid
SMILESO=C(O)C(S)C(S)C(S)C(S)C(S)C(S)C(S)C(S)S
InChIInChI=1S/C9H18O2S9/c10-8(11)6(17)4(15)2(13)1(12)3(14)5(16)7(18)9(19)20/h1-7,9,12-20H,(H,10,11)
InChIKeyFBRYMHNQEVLZIK-UHFFFAOYSA-N
XLogP2.35
TPSA37.30 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.84
LogP ≤ 52.35
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

sodium 2,3-bis(sulfanyl)butanedioic acid
CID 24812346
2,3-bis(sulfanyl)butanedioic acid;but-2-enedioic acid
CID 173029869
3-chloro-2-sulfanylbutanoic acid
CID 91193887
sodium 4-hydroxy-4-oxo-2,3-bis(sulfanyl)butanoate
CID 23692432
(2R,3S)-3-methyl-2-sulfanylpentanoic acid
CID 55302342
2-[carboxy(sulfanyl)methoxy]-2-sulfanylacetic acid
CID 87839073
bis(antimony(3+));2,3-bis(sulfanyl)butanedioate;2,3-bis(sulfanyl)butanedioic acid;2,3-disulfidobutanedioate
CID 101332025
4-oxo-2,3-bis(sulfanyl)-4-(2-sulfanylethoxy)butanoic acid
CID 19891098
CID 175721627
CID 175721627
2,3-dihydroxybutanedioic acid;rhodium
CID 88806318
alumane;2,3-dihydroxybutanedioic acid
CID 173001814
azane;(2R,3S)-2,3-dihydroxybutanedioic acid
CID 175972290

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6,7,8,9,9-nonakis(sulfanyl)nonanoic acid?
The IUPAC name of 2,3,4,5,6,7,8,9,9-nonakis(sulfanyl)nonanoic acid (CID 175338630) is 2,3,4,5,6,7,8,9,9-nonakis(sulfanyl)nonanoic acid.
What is the SMILES notation for 2,3,4,5,6,7,8,9,9-nonakis(sulfanyl)nonanoic acid?
The canonical SMILES for 2,3,4,5,6,7,8,9,9-nonakis(sulfanyl)nonanoic acid is O=C(O)C(S)C(S)C(S)C(S)C(S)C(S)C(S)C(S)S.
What is the InChIKey of 2,3,4,5,6,7,8,9,9-nonakis(sulfanyl)nonanoic acid?
The InChIKey is FBRYMHNQEVLZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S9/c10-8(11)6(17)4(15)2(13)1(12)3(14)5(16)7(18)9(19)20/h1-7,9,12-20H,(H,10,11).
What are the key properties of 2,3,4,5,6,7,8,9,9-nonakis(sulfanyl)nonanoic acid?
2,3,4,5,6,7,8,9,9-nonakis(sulfanyl)nonanoic acid has a molecular weight of 446.84 g/mol, XLogP of 2.35, 8 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6,7,8,9,9-nonakis(sulfanyl)nonanoic acid is sourced from PubChem (CID 175338630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).