5,6-dihydroxy-7-sulfanyl-6-(sulfanylmethyl)heptanoic acid

C8H16O4S2 — CID 87979687

IUPAC5,6-dihydroxy-7-sulfanyl-6-(sulfanylmethyl)heptanoic acid
SMILESO=C(O)CCCC(O)C(O)(CS)CS
InChIInChI=1S/C8H16O4S2/c9-6(2-1-3-7(10)11)8(12,4-13)5-14/h6,9,12-14H,1-5H2,(H,10,11)
InChIKeyNPHVIBRZNPYYJX-UHFFFAOYSA-N
MW240.35 g/mol
LogP0.19
Rot. Bonds7

About 5,6-dihydroxy-7-sulfanyl-6-(sulfanylmethyl)heptanoic acid

5,6-dihydroxy-7-sulfanyl-6-(sulfanylmethyl)heptanoic acid (PubChem CID 87979687) has the molecular formula C8H16O4S2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 5,6-dihydroxy-7-sulfanyl-6-(sulfanylmethyl)heptanoic acid.

Molecular Properties

Compound Name5,6-dihydroxy-7-sulfanyl-6-(sulfanylmethyl)heptanoic acid
PubChem CID87979687
Molecular FormulaC8H16O4S2
Molecular Weight240.35 g/mol
Exact Mass240.05
IUPAC Name5,6-dihydroxy-7-sulfanyl-6-(sulfanylmethyl)heptanoic acid
SMILESO=C(O)CCCC(O)C(O)(CS)CS
InChIInChI=1S/C8H16O4S2/c9-6(2-1-3-7(10)11)8(12,4-13)5-14/h6,9,12-14H,1-5H2,(H,10,11)
InChIKeyNPHVIBRZNPYYJX-UHFFFAOYSA-N
XLogP0.19
TPSA77.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 50.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,5-dihydroxypentanoic acid
CID 57194054
(3S)-3-hydroxyheptanedioic acid
CID 87737490
5-hydroxytridecanedioic acid
CID 139805426
5,6-dihydroxyhexanoic acid
CID 15140307
(5S)-5,6-dihydroxyhexanoic acid
CID 88918822
2-hydroxyheptanedioic acid
CID 160889869
5,6-bis(sulfanyl)-6-sulfanylidenehexanoic acid
CID 146174110
5-hydroxy-6-methylhept-6-enoic acid
CID 22417308
5,5-dibromopentanoic acid
CID 54289064
5-hydroxy-6-oxononanoic acid
CID 175275430
9-hydroxy-5,9-dimethyldecanoic acid
CID 170558406
5,10-bis(sulfanyl)decanoic acid
CID 87537400

Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-7-sulfanyl-6-(sulfanylmethyl)heptanoic acid?
The IUPAC name of 5,6-dihydroxy-7-sulfanyl-6-(sulfanylmethyl)heptanoic acid (CID 87979687) is 5,6-dihydroxy-7-sulfanyl-6-(sulfanylmethyl)heptanoic acid.
What is the SMILES notation for 5,6-dihydroxy-7-sulfanyl-6-(sulfanylmethyl)heptanoic acid?
The canonical SMILES for 5,6-dihydroxy-7-sulfanyl-6-(sulfanylmethyl)heptanoic acid is O=C(O)CCCC(O)C(O)(CS)CS.
What is the InChIKey of 5,6-dihydroxy-7-sulfanyl-6-(sulfanylmethyl)heptanoic acid?
The InChIKey is NPHVIBRZNPYYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4S2/c9-6(2-1-3-7(10)11)8(12,4-13)5-14/h6,9,12-14H,1-5H2,(H,10,11).
What are the key properties of 5,6-dihydroxy-7-sulfanyl-6-(sulfanylmethyl)heptanoic acid?
5,6-dihydroxy-7-sulfanyl-6-(sulfanylmethyl)heptanoic acid has a molecular weight of 240.35 g/mol, XLogP of 0.19, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-7-sulfanyl-6-(sulfanylmethyl)heptanoic acid is sourced from PubChem (CID 87979687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).