1,13-bis(sulfanyl)tridecan-7-one

C13H26OS2 — CID 151077542

IUPAC1,13-bis(sulfanyl)tridecan-7-one
SMILESO=C(CCCCCCS)CCCCCCS
InChIInChI=1S/C13H26OS2/c14-13(9-5-1-3-7-11-15)10-6-2-4-8-12-16/h15-16H,1-12H2
InChIKeyMJKWUBDYOYEMBJ-UHFFFAOYSA-N
MW262.48 g/mol
LogP4.32
Rot. Bonds12

About 1,13-bis(sulfanyl)tridecan-7-one

1,13-bis(sulfanyl)tridecan-7-one (PubChem CID 151077542) has the molecular formula C13H26OS2 and a molecular weight of 262.48 g/mol. Its IUPAC name is 1,13-bis(sulfanyl)tridecan-7-one.

Molecular Properties

Compound Name1,13-bis(sulfanyl)tridecan-7-one
PubChem CID151077542
Molecular FormulaC13H26OS2
Molecular Weight262.48 g/mol
Exact Mass262.14
IUPAC Name1,13-bis(sulfanyl)tridecan-7-one
SMILESO=C(CCCCCCS)CCCCCCS
InChIInChI=1S/C13H26OS2/c14-13(9-5-1-3-7-11-15)10-6-2-4-8-12-16/h15-16H,1-12H2
InChIKeyMJKWUBDYOYEMBJ-UHFFFAOYSA-N
XLogP4.32
TPSA17.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.48
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,13-bis(sulfanyl)tridecan-7-one?
The IUPAC name of 1,13-bis(sulfanyl)tridecan-7-one (CID 151077542) is 1,13-bis(sulfanyl)tridecan-7-one.
What is the SMILES notation for 1,13-bis(sulfanyl)tridecan-7-one?
The canonical SMILES for 1,13-bis(sulfanyl)tridecan-7-one is O=C(CCCCCCS)CCCCCCS.
What is the InChIKey of 1,13-bis(sulfanyl)tridecan-7-one?
The InChIKey is MJKWUBDYOYEMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26OS2/c14-13(9-5-1-3-7-11-15)10-6-2-4-8-12-16/h15-16H,1-12H2.
What are the key properties of 1,13-bis(sulfanyl)tridecan-7-one?
1,13-bis(sulfanyl)tridecan-7-one has a molecular weight of 262.48 g/mol, XLogP of 4.32, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,13-bis(sulfanyl)tridecan-7-one is sourced from PubChem (CID 151077542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).