4-(trifluoromethylsulfanyl)butan-1-ol;3-(trifluoromethylsulfanyl)propan-1-ol

C9H16F6O2S2 — CID 18620449

IUPAC4-(trifluoromethylsulfanyl)butan-1-ol;3-(trifluoromethylsulfanyl)propan-1-ol
SMILESOCCCCSC(F)(F)F.OCCCSC(F)(F)F
InChIInChI=1S/C5H9F3OS.C4H7F3OS/c6-5(7,8)10-4-2-1-3-9;5-4(6,7)9-3-1-2-8/h9H,1-4H2;8H,1-3H2
InChIKeyXSXHMPZXWFBMET-UHFFFAOYSA-N
MW334.35 g/mol
LogP3.63
Rot. Bonds7

About 4-(trifluoromethylsulfanyl)butan-1-ol;3-(trifluoromethylsulfanyl)propan-1-ol

4-(trifluoromethylsulfanyl)butan-1-ol;3-(trifluoromethylsulfanyl)propan-1-ol (PubChem CID 18620449) has the molecular formula C9H16F6O2S2 and a molecular weight of 334.35 g/mol. Its IUPAC name is 4-(trifluoromethylsulfanyl)butan-1-ol;3-(trifluoromethylsulfanyl)propan-1-ol.

Molecular Properties

Compound Name4-(trifluoromethylsulfanyl)butan-1-ol;3-(trifluoromethylsulfanyl)propan-1-ol
PubChem CID18620449
Molecular FormulaC9H16F6O2S2
Molecular Weight334.35 g/mol
Exact Mass334.05
IUPAC Name4-(trifluoromethylsulfanyl)butan-1-ol;3-(trifluoromethylsulfanyl)propan-1-ol
SMILESOCCCCSC(F)(F)F.OCCCSC(F)(F)F
InChIInChI=1S/C5H9F3OS.C4H7F3OS/c6-5(7,8)10-4-2-1-3-9;5-4(6,7)9-3-1-2-8/h9H,1-4H2;8H,1-3H2
InChIKeyXSXHMPZXWFBMET-UHFFFAOYSA-N
XLogP3.63
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethylsulfanyl)butan-1-ol;3-(trifluoromethylsulfanyl)propan-1-ol?
The IUPAC name of 4-(trifluoromethylsulfanyl)butan-1-ol;3-(trifluoromethylsulfanyl)propan-1-ol (CID 18620449) is 4-(trifluoromethylsulfanyl)butan-1-ol;3-(trifluoromethylsulfanyl)propan-1-ol.
What is the SMILES notation for 4-(trifluoromethylsulfanyl)butan-1-ol;3-(trifluoromethylsulfanyl)propan-1-ol?
The canonical SMILES for 4-(trifluoromethylsulfanyl)butan-1-ol;3-(trifluoromethylsulfanyl)propan-1-ol is OCCCCSC(F)(F)F.OCCCSC(F)(F)F.
What is the InChIKey of 4-(trifluoromethylsulfanyl)butan-1-ol;3-(trifluoromethylsulfanyl)propan-1-ol?
The InChIKey is XSXHMPZXWFBMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3OS.C4H7F3OS/c6-5(7,8)10-4-2-1-3-9;5-4(6,7)9-3-1-2-8/h9H,1-4H2;8H,1-3H2.
What are the key properties of 4-(trifluoromethylsulfanyl)butan-1-ol;3-(trifluoromethylsulfanyl)propan-1-ol?
4-(trifluoromethylsulfanyl)butan-1-ol;3-(trifluoromethylsulfanyl)propan-1-ol has a molecular weight of 334.35 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethylsulfanyl)butan-1-ol;3-(trifluoromethylsulfanyl)propan-1-ol is sourced from PubChem (CID 18620449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).