2-methyl-3-(7,7,7-trifluoroheptylsulfanyl)prop-1-en-1-ol

C11H19F3OS — CID 59116663

IUPAC2-methyl-3-(7,7,7-trifluoroheptylsulfanyl)prop-1-en-1-ol
SMILESCC(=CO)CSCCCCCCC(F)(F)F
InChIInChI=1S/C11H19F3OS/c1-10(8-15)9-16-7-5-3-2-4-6-11(12,13)14/h8,15H,2-7,9H2,1H3
InChIKeyACYQIODKNZAGQX-UHFFFAOYSA-N
MW256.33 g/mol
LogP4.69
Rot. Bonds8

About 2-methyl-3-(7,7,7-trifluoroheptylsulfanyl)prop-1-en-1-ol

2-methyl-3-(7,7,7-trifluoroheptylsulfanyl)prop-1-en-1-ol (PubChem CID 59116663) has the molecular formula C11H19F3OS and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-methyl-3-(7,7,7-trifluoroheptylsulfanyl)prop-1-en-1-ol.

Molecular Properties

Compound Name2-methyl-3-(7,7,7-trifluoroheptylsulfanyl)prop-1-en-1-ol
PubChem CID59116663
Molecular FormulaC11H19F3OS
Molecular Weight256.33 g/mol
Exact Mass256.11
IUPAC Name2-methyl-3-(7,7,7-trifluoroheptylsulfanyl)prop-1-en-1-ol
SMILESCC(=CO)CSCCCCCCC(F)(F)F
InChIInChI=1S/C11H19F3OS/c1-10(8-15)9-16-7-5-3-2-4-6-11(12,13)14/h8,15H,2-7,9H2,1H3
InChIKeyACYQIODKNZAGQX-UHFFFAOYSA-N
XLogP4.69
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-methyl-3-(7,7,7-trifluoroheptylsulfanyl)prop-1-en-1-ol
CID 142012408
3-Heptylsulfanyl-2-methylprop-1-en-1-ol
CID 59116658

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(7,7,7-trifluoroheptylsulfanyl)prop-1-en-1-ol?
The IUPAC name of 2-methyl-3-(7,7,7-trifluoroheptylsulfanyl)prop-1-en-1-ol (CID 59116663) is 2-methyl-3-(7,7,7-trifluoroheptylsulfanyl)prop-1-en-1-ol.
What is the SMILES notation for 2-methyl-3-(7,7,7-trifluoroheptylsulfanyl)prop-1-en-1-ol?
The canonical SMILES for 2-methyl-3-(7,7,7-trifluoroheptylsulfanyl)prop-1-en-1-ol is CC(=CO)CSCCCCCCC(F)(F)F.
What is the InChIKey of 2-methyl-3-(7,7,7-trifluoroheptylsulfanyl)prop-1-en-1-ol?
The InChIKey is ACYQIODKNZAGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3OS/c1-10(8-15)9-16-7-5-3-2-4-6-11(12,13)14/h8,15H,2-7,9H2,1H3.
What are the key properties of 2-methyl-3-(7,7,7-trifluoroheptylsulfanyl)prop-1-en-1-ol?
2-methyl-3-(7,7,7-trifluoroheptylsulfanyl)prop-1-en-1-ol has a molecular weight of 256.33 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(7,7,7-trifluoroheptylsulfanyl)prop-1-en-1-ol is sourced from PubChem (CID 59116663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).