[2-(trifluoromethylsulfanyloxy)cyclohexen-1-yl]methanol

C8H11F3O2S — CID 137412670

IUPAC[2-(trifluoromethylsulfanyloxy)cyclohexen-1-yl]methanol
SMILESOCC1=C(OSC(F)(F)F)CCCC1
InChIInChI=1S/C8H11F3O2S/c9-8(10,11)14-13-7-4-2-1-3-6(7)5-12/h12H,1-5H2
InChIKeyBPXJKQMKXUWUHR-UHFFFAOYSA-N
MW228.23 g/mol
LogP2.99
Rot. Bonds3

About [2-(trifluoromethylsulfanyloxy)cyclohexen-1-yl]methanol

[2-(trifluoromethylsulfanyloxy)cyclohexen-1-yl]methanol (PubChem CID 137412670) has the molecular formula C8H11F3O2S and a molecular weight of 228.23 g/mol. Its IUPAC name is [2-(trifluoromethylsulfanyloxy)cyclohexen-1-yl]methanol.

Molecular Properties

Compound Name[2-(trifluoromethylsulfanyloxy)cyclohexen-1-yl]methanol
PubChem CID137412670
Molecular FormulaC8H11F3O2S
Molecular Weight228.23 g/mol
Exact Mass228.04
IUPAC Name[2-(trifluoromethylsulfanyloxy)cyclohexen-1-yl]methanol
SMILESOCC1=C(OSC(F)(F)F)CCCC1
InChIInChI=1S/C8H11F3O2S/c9-8(10,11)14-13-7-4-2-1-3-6(7)5-12/h12H,1-5H2
InChIKeyBPXJKQMKXUWUHR-UHFFFAOYSA-N
XLogP2.99
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(hydroxymethyl)cyclohexen-1-yl]selanylcyclohexen-1-yl]methanol
CID 139046327
[(1E)-2-pentylcyclotetradecen-1-yl]methanol
CID 13438654
(2-methylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate
CID 101172554
(2-propan-2-ylcyclopenten-1-yl)methanol
CID 153463794
[5-bromo-2-(trifluoromethylsulfanyl)cyclohexa-1,3-dien-1-yl]methanol
CID 162567029
1-pentyl-2-(2-pentylcyclohexen-1-yl)oxycyclohexene
CID 21413591
1-(2-ethylcyclohepten-1-yl)but-2-en-1-one
CID 69166734
(2,8-diethylcycloocta-1,7-dien-1-yl)methanol
CID 91350727
(2-tert-butylcyclohexen-1-yl) prop-2-enyl carbonate
CID 101361397
2-[1-(trifluoromethyl)cyclohexyl]oxyethanol
CID 166516995
(2-benzylcyclohexen-1-yl) propanoate
CID 11128542
(2-oxocyclohexyl)methylsulfanyl trifluoromethanesulfonate
CID 87903050

Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethylsulfanyloxy)cyclohexen-1-yl]methanol?
The IUPAC name of [2-(trifluoromethylsulfanyloxy)cyclohexen-1-yl]methanol (CID 137412670) is [2-(trifluoromethylsulfanyloxy)cyclohexen-1-yl]methanol.
What is the SMILES notation for [2-(trifluoromethylsulfanyloxy)cyclohexen-1-yl]methanol?
The canonical SMILES for [2-(trifluoromethylsulfanyloxy)cyclohexen-1-yl]methanol is OCC1=C(OSC(F)(F)F)CCCC1.
What is the InChIKey of [2-(trifluoromethylsulfanyloxy)cyclohexen-1-yl]methanol?
The InChIKey is BPXJKQMKXUWUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O2S/c9-8(10,11)14-13-7-4-2-1-3-6(7)5-12/h12H,1-5H2.
What are the key properties of [2-(trifluoromethylsulfanyloxy)cyclohexen-1-yl]methanol?
[2-(trifluoromethylsulfanyloxy)cyclohexen-1-yl]methanol has a molecular weight of 228.23 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethylsulfanyloxy)cyclohexen-1-yl]methanol is sourced from PubChem (CID 137412670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).