2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane-1-thiol

C7H3F13S — CID 11451409

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane-1-thiol
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CS
InChIInChI=1S/C7H3F13S/c8-2(9,1-21)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h21H,1H2
InChIKeyHIHSFTGMJKUFOU-UHFFFAOYSA-N
MW366.14 g/mol
LogP4.66
Rot. Bonds5

About 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane-1-thiol

2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane-1-thiol (PubChem CID 11451409) has the molecular formula C7H3F13S and a molecular weight of 366.14 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane-1-thiol.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane-1-thiol
PubChem CID11451409
Molecular FormulaC7H3F13S
Molecular Weight366.14 g/mol
Exact Mass365.97
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane-1-thiol
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CS
InChIInChI=1S/C7H3F13S/c8-2(9,1-21)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h21H,1H2
InChIKeyHIHSFTGMJKUFOU-UHFFFAOYSA-N
XLogP4.66
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.14
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane-1-thiol?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane-1-thiol (CID 11451409) is 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane-1-thiol.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane-1-thiol?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane-1-thiol is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CS.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane-1-thiol?
The InChIKey is HIHSFTGMJKUFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F13S/c8-2(9,1-21)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h21H,1H2.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane-1-thiol?
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane-1-thiol has a molecular weight of 366.14 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane-1-thiol is sourced from PubChem (CID 11451409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).