4-[3-(trifluoromethylsulfanyl)propylsulfanyl]pentan-2-ol

C9H17F3OS2 — CID 89127121

IUPAC4-[3-(trifluoromethylsulfanyl)propylsulfanyl]pentan-2-ol
SMILESCC(O)CC(C)SCCCSC(F)(F)F
InChIInChI=1S/C9H17F3OS2/c1-7(13)6-8(2)14-4-3-5-15-9(10,11)12/h7-8,13H,3-6H2,1-2H3
InChIKeyBJVYDNJBXNXVRD-UHFFFAOYSA-N
MW262.36 g/mol
LogP3.52
Rot. Bonds7

About 4-[3-(trifluoromethylsulfanyl)propylsulfanyl]pentan-2-ol

4-[3-(trifluoromethylsulfanyl)propylsulfanyl]pentan-2-ol (PubChem CID 89127121) has the molecular formula C9H17F3OS2 and a molecular weight of 262.36 g/mol. Its IUPAC name is 4-[3-(trifluoromethylsulfanyl)propylsulfanyl]pentan-2-ol.

Molecular Properties

Compound Name4-[3-(trifluoromethylsulfanyl)propylsulfanyl]pentan-2-ol
PubChem CID89127121
Molecular FormulaC9H17F3OS2
Molecular Weight262.36 g/mol
Exact Mass262.07
IUPAC Name4-[3-(trifluoromethylsulfanyl)propylsulfanyl]pentan-2-ol
SMILESCC(O)CC(C)SCCCSC(F)(F)F
InChIInChI=1S/C9H17F3OS2/c1-7(13)6-8(2)14-4-3-5-15-9(10,11)12/h7-8,13H,3-6H2,1-2H3
InChIKeyBJVYDNJBXNXVRD-UHFFFAOYSA-N
XLogP3.52
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[3-(trifluoromethylsulfanyl)propylsulfanyl]pentan-2-ol?
The IUPAC name of 4-[3-(trifluoromethylsulfanyl)propylsulfanyl]pentan-2-ol (CID 89127121) is 4-[3-(trifluoromethylsulfanyl)propylsulfanyl]pentan-2-ol.
What is the SMILES notation for 4-[3-(trifluoromethylsulfanyl)propylsulfanyl]pentan-2-ol?
The canonical SMILES for 4-[3-(trifluoromethylsulfanyl)propylsulfanyl]pentan-2-ol is CC(O)CC(C)SCCCSC(F)(F)F.
What is the InChIKey of 4-[3-(trifluoromethylsulfanyl)propylsulfanyl]pentan-2-ol?
The InChIKey is BJVYDNJBXNXVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3OS2/c1-7(13)6-8(2)14-4-3-5-15-9(10,11)12/h7-8,13H,3-6H2,1-2H3.
What are the key properties of 4-[3-(trifluoromethylsulfanyl)propylsulfanyl]pentan-2-ol?
4-[3-(trifluoromethylsulfanyl)propylsulfanyl]pentan-2-ol has a molecular weight of 262.36 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethylsulfanyl)propylsulfanyl]pentan-2-ol is sourced from PubChem (CID 89127121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).