3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-thiol

C10H15F6NO2S2 — CID 89345835

IUPAC3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-thiol
SMILESO=S(=O)(N1CCCCCCC1)C(F)(F)C(F)(F)C(F)(F)S
InChIInChI=1S/C10H15F6NO2S2/c11-8(12,9(13,14)20)10(15,16)21(18,19)17-6-4-2-1-3-5-7-17/h20H,1-7H2
InChIKeyRTQZVLWOCULZJO-UHFFFAOYSA-N
MW359.36 g/mol
LogP3.33
Rot. Bonds4

About 3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-thiol

3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-thiol (PubChem CID 89345835) has the molecular formula C10H15F6NO2S2 and a molecular weight of 359.36 g/mol. Its IUPAC name is 3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-thiol.

Molecular Properties

Compound Name3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-thiol
PubChem CID89345835
Molecular FormulaC10H15F6NO2S2
Molecular Weight359.36 g/mol
Exact Mass359.04
IUPAC Name3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-thiol
SMILESO=S(=O)(N1CCCCCCC1)C(F)(F)C(F)(F)C(F)(F)S
InChIInChI=1S/C10H15F6NO2S2/c11-8(12,9(13,14)20)10(15,16)21(18,19)17-6-4-2-1-3-5-7-17/h20H,1-7H2
InChIKeyRTQZVLWOCULZJO-UHFFFAOYSA-N
XLogP3.33
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-thiol?
The IUPAC name of 3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-thiol (CID 89345835) is 3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-thiol.
What is the SMILES notation for 3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-thiol?
The canonical SMILES for 3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-thiol is O=S(=O)(N1CCCCCCC1)C(F)(F)C(F)(F)C(F)(F)S.
What is the InChIKey of 3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-thiol?
The InChIKey is RTQZVLWOCULZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F6NO2S2/c11-8(12,9(13,14)20)10(15,16)21(18,19)17-6-4-2-1-3-5-7-17/h20H,1-7H2.
What are the key properties of 3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-thiol?
3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-thiol has a molecular weight of 359.36 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-thiol is sourced from PubChem (CID 89345835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).