13-hydroxytridecanedithioic acid

C13H26OS2 — CID 91351657

IUPAC13-hydroxytridecanedithioic acid
SMILESOCCCCCCCCCCCCC(=S)S
InChIInChI=1S/C13H26OS2/c14-12-10-8-6-4-2-1-3-5-7-9-11-13(15)16/h14H,1-12H2,(H,15,16)
InChIKeyFPNPNJHSASAYNP-UHFFFAOYSA-N
MW262.48 g/mol
LogP4.53
Rot. Bonds12

About 13-hydroxytridecanedithioic acid

13-hydroxytridecanedithioic acid (PubChem CID 91351657) has the molecular formula C13H26OS2 and a molecular weight of 262.48 g/mol. Its IUPAC name is 13-hydroxytridecanedithioic acid.

Molecular Properties

Compound Name13-hydroxytridecanedithioic acid
PubChem CID91351657
Molecular FormulaC13H26OS2
Molecular Weight262.48 g/mol
Exact Mass262.14
IUPAC Name13-hydroxytridecanedithioic acid
SMILESOCCCCCCCCCCCCC(=S)S
InChIInChI=1S/C13H26OS2/c14-12-10-8-6-4-2-1-3-5-7-9-11-13(15)16/h14H,1-12H2,(H,15,16)
InChIKeyFPNPNJHSASAYNP-UHFFFAOYSA-N
XLogP4.53
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.48
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-hydroxytridecanedithioic acid?
The IUPAC name of 13-hydroxytridecanedithioic acid (CID 91351657) is 13-hydroxytridecanedithioic acid.
What is the SMILES notation for 13-hydroxytridecanedithioic acid?
The canonical SMILES for 13-hydroxytridecanedithioic acid is OCCCCCCCCCCCCC(=S)S.
What is the InChIKey of 13-hydroxytridecanedithioic acid?
The InChIKey is FPNPNJHSASAYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26OS2/c14-12-10-8-6-4-2-1-3-5-7-9-11-13(15)16/h14H,1-12H2,(H,15,16).
What are the key properties of 13-hydroxytridecanedithioic acid?
13-hydroxytridecanedithioic acid has a molecular weight of 262.48 g/mol, XLogP of 4.53, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-hydroxytridecanedithioic acid is sourced from PubChem (CID 91351657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).