1-ethynyl-4-(3,3,3-trifluoropropylsulfinylmethyl)cyclohexane

C12H17F3OS — CID 59378313

IUPAC1-ethynyl-4-(3,3,3-trifluoropropylsulfinylmethyl)cyclohexane
SMILESC#CC1CCC(CS(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C12H17F3OS/c1-2-10-3-5-11(6-4-10)9-17(16)8-7-12(13,14)15/h1,10-11H,3-9H2
InChIKeyCJIUUAHMHNRZEC-UHFFFAOYSA-N
MW266.33 g/mol
LogP3.13
Rot. Bonds4

About 1-ethynyl-4-(3,3,3-trifluoropropylsulfinylmethyl)cyclohexane

1-ethynyl-4-(3,3,3-trifluoropropylsulfinylmethyl)cyclohexane (PubChem CID 59378313) has the molecular formula C12H17F3OS and a molecular weight of 266.33 g/mol. Its IUPAC name is 1-ethynyl-4-(3,3,3-trifluoropropylsulfinylmethyl)cyclohexane.

Molecular Properties

Compound Name1-ethynyl-4-(3,3,3-trifluoropropylsulfinylmethyl)cyclohexane
PubChem CID59378313
Molecular FormulaC12H17F3OS
Molecular Weight266.33 g/mol
Exact Mass266.10
IUPAC Name1-ethynyl-4-(3,3,3-trifluoropropylsulfinylmethyl)cyclohexane
SMILESC#CC1CCC(CS(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C12H17F3OS/c1-2-10-3-5-11(6-4-10)9-17(16)8-7-12(13,14)15/h1,10-11H,3-9H2
InChIKeyCJIUUAHMHNRZEC-UHFFFAOYSA-N
XLogP3.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-4-(3,3,3-trifluoropropylsulfinylmethyl)cyclohexane?
The IUPAC name of 1-ethynyl-4-(3,3,3-trifluoropropylsulfinylmethyl)cyclohexane (CID 59378313) is 1-ethynyl-4-(3,3,3-trifluoropropylsulfinylmethyl)cyclohexane.
What is the SMILES notation for 1-ethynyl-4-(3,3,3-trifluoropropylsulfinylmethyl)cyclohexane?
The canonical SMILES for 1-ethynyl-4-(3,3,3-trifluoropropylsulfinylmethyl)cyclohexane is C#CC1CCC(CS(=O)CCC(F)(F)F)CC1.
What is the InChIKey of 1-ethynyl-4-(3,3,3-trifluoropropylsulfinylmethyl)cyclohexane?
The InChIKey is CJIUUAHMHNRZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3OS/c1-2-10-3-5-11(6-4-10)9-17(16)8-7-12(13,14)15/h1,10-11H,3-9H2.
What are the key properties of 1-ethynyl-4-(3,3,3-trifluoropropylsulfinylmethyl)cyclohexane?
1-ethynyl-4-(3,3,3-trifluoropropylsulfinylmethyl)cyclohexane has a molecular weight of 266.33 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-4-(3,3,3-trifluoropropylsulfinylmethyl)cyclohexane is sourced from PubChem (CID 59378313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).