6,9-bis(sulfanyl)tetradecane-4,5,8,9-tetracarboxylic acid

C18H30O8S2 — CID 154417552

IUPAC6,9-bis(sulfanyl)tetradecane-4,5,8,9-tetracarboxylic acid
SMILESCCCCC(C(=O)O)C(S)(CCC(S)(C(=O)O)C(CCCC)C(=O)O)C(=O)O
InChIInChI=1S/C18H30O8S2/c1-3-5-7-11(13(19)20)17(27,15(23)24)9-10-18(28,16(25)26)12(14(21)22)8-6-4-2/h11-12,27-28H,3-10H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyRZNSDJASEYYBGJ-UHFFFAOYSA-N
MW438.56 g/mol
LogP3.06
Rot. Bonds15

About 6,9-bis(sulfanyl)tetradecane-4,5,8,9-tetracarboxylic acid

6,9-bis(sulfanyl)tetradecane-4,5,8,9-tetracarboxylic acid (PubChem CID 154417552) has the molecular formula C18H30O8S2 and a molecular weight of 438.56 g/mol. Its IUPAC name is 6,9-bis(sulfanyl)tetradecane-4,5,8,9-tetracarboxylic acid.

Molecular Properties

Compound Name6,9-bis(sulfanyl)tetradecane-4,5,8,9-tetracarboxylic acid
PubChem CID154417552
Molecular FormulaC18H30O8S2
Molecular Weight438.56 g/mol
Exact Mass438.14
IUPAC Name6,9-bis(sulfanyl)tetradecane-4,5,8,9-tetracarboxylic acid
SMILESCCCCC(C(=O)O)C(S)(CCC(S)(C(=O)O)C(CCCC)C(=O)O)C(=O)O
InChIInChI=1S/C18H30O8S2/c1-3-5-7-11(13(19)20)17(27,15(23)24)9-10-18(28,16(25)26)12(14(21)22)8-6-4-2/h11-12,27-28H,3-10H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyRZNSDJASEYYBGJ-UHFFFAOYSA-N
XLogP3.06
TPSA149.20 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.56
LogP ≤ 53.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 18463835
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CID 87252473
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CID 22376992
2,3-dihexyl-2-hydroxybutanedioic acid
CID 22274742
2-hydroxyhenicosane-1,2,3-tricarboxylic acid
CID 54574275
2,2-dichloro-3-tetradecylbutanedioic acid
CID 88834391
2,2-dihydroxyhexanoic acid;2-hydroxyhexanoic acid
CID 161085077
2-ethyl-2-hydroxy-3-tridecylbutanedioic acid
CID 151671490
6-acetyl-3,3,5,5-tetramethyl-2-pentylundecanoic acid
CID 155215612
propanoic acid;bis(2-sulfanylhexanoic acid)
CID 157203259
4-butyl-5-methylnonane-1,3,4,5-tetracarboxylic acid
CID 139887918
2-butylpropanedioic acid;dihydrochloride
CID 87134690

Frequently Asked Questions

What is the IUPAC name of 6,9-bis(sulfanyl)tetradecane-4,5,8,9-tetracarboxylic acid?
The IUPAC name of 6,9-bis(sulfanyl)tetradecane-4,5,8,9-tetracarboxylic acid (CID 154417552) is 6,9-bis(sulfanyl)tetradecane-4,5,8,9-tetracarboxylic acid.
What is the SMILES notation for 6,9-bis(sulfanyl)tetradecane-4,5,8,9-tetracarboxylic acid?
The canonical SMILES for 6,9-bis(sulfanyl)tetradecane-4,5,8,9-tetracarboxylic acid is CCCCC(C(=O)O)C(S)(CCC(S)(C(=O)O)C(CCCC)C(=O)O)C(=O)O.
What is the InChIKey of 6,9-bis(sulfanyl)tetradecane-4,5,8,9-tetracarboxylic acid?
The InChIKey is RZNSDJASEYYBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O8S2/c1-3-5-7-11(13(19)20)17(27,15(23)24)9-10-18(28,16(25)26)12(14(21)22)8-6-4-2/h11-12,27-28H,3-10H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 6,9-bis(sulfanyl)tetradecane-4,5,8,9-tetracarboxylic acid?
6,9-bis(sulfanyl)tetradecane-4,5,8,9-tetracarboxylic acid has a molecular weight of 438.56 g/mol, XLogP of 3.06, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-bis(sulfanyl)tetradecane-4,5,8,9-tetracarboxylic acid is sourced from PubChem (CID 154417552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).