7,7,7-trifluoroheptane-1-thiol

C7H13F3S — CID 87650433

IUPAC7,7,7-trifluoroheptane-1-thiol
SMILESFC(F)(F)CCCCCCS
InChIInChI=1S/C7H13F3S/c8-7(9,10)5-3-1-2-4-6-11/h11H,1-6H2
InChIKeyXVYJVWQODNNLSW-UHFFFAOYSA-N
MW186.24 g/mol
LogP3.43
Rot. Bonds5

About 7,7,7-trifluoroheptane-1-thiol

7,7,7-trifluoroheptane-1-thiol (PubChem CID 87650433) has the molecular formula C7H13F3S and a molecular weight of 186.24 g/mol. Its IUPAC name is 7,7,7-trifluoroheptane-1-thiol.

Molecular Properties

Compound Name7,7,7-trifluoroheptane-1-thiol
PubChem CID87650433
Molecular FormulaC7H13F3S
Molecular Weight186.24 g/mol
Exact Mass186.07
IUPAC Name7,7,7-trifluoroheptane-1-thiol
SMILESFC(F)(F)CCCCCCS
InChIInChI=1S/C7H13F3S/c8-7(9,10)5-3-1-2-4-6-11/h11H,1-6H2
InChIKeyXVYJVWQODNNLSW-UHFFFAOYSA-N
XLogP3.43
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.24
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 7,7,7-trifluoroheptane-1-thiol?
The IUPAC name of 7,7,7-trifluoroheptane-1-thiol (CID 87650433) is 7,7,7-trifluoroheptane-1-thiol.
What is the SMILES notation for 7,7,7-trifluoroheptane-1-thiol?
The canonical SMILES for 7,7,7-trifluoroheptane-1-thiol is FC(F)(F)CCCCCCS.
What is the InChIKey of 7,7,7-trifluoroheptane-1-thiol?
The InChIKey is XVYJVWQODNNLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3S/c8-7(9,10)5-3-1-2-4-6-11/h11H,1-6H2.
What are the key properties of 7,7,7-trifluoroheptane-1-thiol?
7,7,7-trifluoroheptane-1-thiol has a molecular weight of 186.24 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,7-trifluoroheptane-1-thiol is sourced from PubChem (CID 87650433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).