11,11,12,12,13,13,13-heptafluorotridecane-1-thiol

C13H21F7S — CID 15891532

IUPAC11,11,12,12,13,13,13-heptafluorotridecane-1-thiol
SMILESFC(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCS
InChIInChI=1S/C13H21F7S/c14-11(15,12(16,17)13(18,19)20)9-7-5-3-1-2-4-6-8-10-21/h21H,1-10H2
InChIKeyMHDCHFXJVZSNGI-UHFFFAOYSA-N
MW342.36 g/mol
LogP6.26
Rot. Bonds11

About 11,11,12,12,13,13,13-heptafluorotridecane-1-thiol

11,11,12,12,13,13,13-heptafluorotridecane-1-thiol (PubChem CID 15891532) has the molecular formula C13H21F7S and a molecular weight of 342.36 g/mol. Its IUPAC name is 11,11,12,12,13,13,13-heptafluorotridecane-1-thiol.

Molecular Properties

Compound Name11,11,12,12,13,13,13-heptafluorotridecane-1-thiol
PubChem CID15891532
Molecular FormulaC13H21F7S
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name11,11,12,12,13,13,13-heptafluorotridecane-1-thiol
SMILESFC(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCS
InChIInChI=1S/C13H21F7S/c14-11(15,12(16,17)13(18,19)20)9-7-5-3-1-2-4-6-8-10-21/h21H,1-10H2
InChIKeyMHDCHFXJVZSNGI-UHFFFAOYSA-N
XLogP6.26
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.36
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11,11,12,12,13,13,13-heptafluorotridecane-1-thiol?
The IUPAC name of 11,11,12,12,13,13,13-heptafluorotridecane-1-thiol (CID 15891532) is 11,11,12,12,13,13,13-heptafluorotridecane-1-thiol.
What is the SMILES notation for 11,11,12,12,13,13,13-heptafluorotridecane-1-thiol?
The canonical SMILES for 11,11,12,12,13,13,13-heptafluorotridecane-1-thiol is FC(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCS.
What is the InChIKey of 11,11,12,12,13,13,13-heptafluorotridecane-1-thiol?
The InChIKey is MHDCHFXJVZSNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F7S/c14-11(15,12(16,17)13(18,19)20)9-7-5-3-1-2-4-6-8-10-21/h21H,1-10H2.
What are the key properties of 11,11,12,12,13,13,13-heptafluorotridecane-1-thiol?
11,11,12,12,13,13,13-heptafluorotridecane-1-thiol has a molecular weight of 342.36 g/mol, XLogP of 6.26, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11,12,12,13,13,13-heptafluorotridecane-1-thiol is sourced from PubChem (CID 15891532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).