3-[2,3-bis(sulfanyl)hexyl]-2-hydroxy-5,6-bis(sulfanyl)nonane-1,2,3-tricarboxylate

C18H29O7S4-3 — CID 20502886

IUPAC3-[2,3-bis(sulfanyl)hexyl]-2-hydroxy-5,6-bis(sulfanyl)nonane-1,2,3-tricarboxylate
SMILESCCCC(S)C(S)CC(CC(S)C(S)CCC)(C(=O)[O-])C(O)(CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C18H32O7S4/c1-3-5-10(26)12(28)7-17(15(21)22,8-13(29)11(27)6-4-2)18(25,16(23)24)9-14(19)20/h10-13,25-29H,3-9H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)/p-3
InChIKeyFPFMBZQQBWFMBH-UHFFFAOYSA-K
MW485.69 g/mol
LogP-1.08
Rot. Bonds15

About 3-[2,3-bis(sulfanyl)hexyl]-2-hydroxy-5,6-bis(sulfanyl)nonane-1,2,3-tricarboxylate

3-[2,3-bis(sulfanyl)hexyl]-2-hydroxy-5,6-bis(sulfanyl)nonane-1,2,3-tricarboxylate (PubChem CID 20502886) has the molecular formula C18H29O7S4-3 and a molecular weight of 485.69 g/mol. Its IUPAC name is 3-[2,3-bis(sulfanyl)hexyl]-2-hydroxy-5,6-bis(sulfanyl)nonane-1,2,3-tricarboxylate.

Molecular Properties

Compound Name3-[2,3-bis(sulfanyl)hexyl]-2-hydroxy-5,6-bis(sulfanyl)nonane-1,2,3-tricarboxylate
PubChem CID20502886
Molecular FormulaC18H29O7S4-3
Molecular Weight485.69 g/mol
Exact Mass485.08
IUPAC Name3-[2,3-bis(sulfanyl)hexyl]-2-hydroxy-5,6-bis(sulfanyl)nonane-1,2,3-tricarboxylate
SMILESCCCC(S)C(S)CC(CC(S)C(S)CCC)(C(=O)[O-])C(O)(CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C18H32O7S4/c1-3-5-10(26)12(28)7-17(15(21)22,8-13(29)11(27)6-4-2)18(25,16(23)24)9-14(19)20/h10-13,25-29H,3-9H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)/p-3
InChIKeyFPFMBZQQBWFMBH-UHFFFAOYSA-K
XLogP-1.08
TPSA140.62 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.69
LogP ≤ 5-1.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[2,3-bis(sulfanyl)hexyl]-2-hydroxy-5,6-bis(sulfanyl)nonane-1,2,3-tricarboxylate with MolForge

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Related Compounds

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CID 20502880
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bismuth;2-hydroxypropane-1,2,3-tricarboxylate;pentahydrate
CID 175376328
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CID 22362002
tripotassium;(1S,2S)-1,2-dihydroxypropane-1,2,3-tricarboxylate
CID 71587862
lithium;potassium;2-propylpropanedioate
CID 139411515
disilver;2-hydroxy-2-methylbutanedioate
CID 23440528
pentapotassium;2-hydroxypropane-1,2,3-tricarboxylate;diacetate
CID 173491967
trisodium;dodecane-1-thiol;2-hydroxypropane-1,2,3-tricarboxylate
CID 174870343
2-hydroxypropane-1,2,3-tricarboxylate;tris(trimethyl(propyl)azanium)
CID 178080828

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-bis(sulfanyl)hexyl]-2-hydroxy-5,6-bis(sulfanyl)nonane-1,2,3-tricarboxylate?
The IUPAC name of 3-[2,3-bis(sulfanyl)hexyl]-2-hydroxy-5,6-bis(sulfanyl)nonane-1,2,3-tricarboxylate (CID 20502886) is 3-[2,3-bis(sulfanyl)hexyl]-2-hydroxy-5,6-bis(sulfanyl)nonane-1,2,3-tricarboxylate.
What is the SMILES notation for 3-[2,3-bis(sulfanyl)hexyl]-2-hydroxy-5,6-bis(sulfanyl)nonane-1,2,3-tricarboxylate?
The canonical SMILES for 3-[2,3-bis(sulfanyl)hexyl]-2-hydroxy-5,6-bis(sulfanyl)nonane-1,2,3-tricarboxylate is CCCC(S)C(S)CC(CC(S)C(S)CCC)(C(=O)[O-])C(O)(CC(=O)[O-])C(=O)[O-].
What is the InChIKey of 3-[2,3-bis(sulfanyl)hexyl]-2-hydroxy-5,6-bis(sulfanyl)nonane-1,2,3-tricarboxylate?
The InChIKey is FPFMBZQQBWFMBH-UHFFFAOYSA-K. The full InChI is InChI=1S/C18H32O7S4/c1-3-5-10(26)12(28)7-17(15(21)22,8-13(29)11(27)6-4-2)18(25,16(23)24)9-14(19)20/h10-13,25-29H,3-9H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)/p-3.
What are the key properties of 3-[2,3-bis(sulfanyl)hexyl]-2-hydroxy-5,6-bis(sulfanyl)nonane-1,2,3-tricarboxylate?
3-[2,3-bis(sulfanyl)hexyl]-2-hydroxy-5,6-bis(sulfanyl)nonane-1,2,3-tricarboxylate has a molecular weight of 485.69 g/mol, XLogP of -1.08, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-bis(sulfanyl)hexyl]-2-hydroxy-5,6-bis(sulfanyl)nonane-1,2,3-tricarboxylate is sourced from PubChem (CID 20502886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).