[4-(trifluoromethylsulfanyl)cyclohexa-1,3-dien-1-yl]methanol

C8H9F3OS — CID 123853733

IUPAC[4-(trifluoromethylsulfanyl)cyclohexa-1,3-dien-1-yl]methanol
SMILESOCC1=CC=C(SC(F)(F)F)CC1
InChIInChI=1S/C8H9F3OS/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1,3,12H,2,4-5H2
InChIKeyICZADGNJTWYMJK-UHFFFAOYSA-N
MW210.22 g/mol
LogP2.84
Rot. Bonds2

About [4-(trifluoromethylsulfanyl)cyclohexa-1,3-dien-1-yl]methanol

[4-(trifluoromethylsulfanyl)cyclohexa-1,3-dien-1-yl]methanol (PubChem CID 123853733) has the molecular formula C8H9F3OS and a molecular weight of 210.22 g/mol. Its IUPAC name is [4-(trifluoromethylsulfanyl)cyclohexa-1,3-dien-1-yl]methanol.

Molecular Properties

Compound Name[4-(trifluoromethylsulfanyl)cyclohexa-1,3-dien-1-yl]methanol
PubChem CID123853733
Molecular FormulaC8H9F3OS
Molecular Weight210.22 g/mol
Exact Mass210.03
IUPAC Name[4-(trifluoromethylsulfanyl)cyclohexa-1,3-dien-1-yl]methanol
SMILESOCC1=CC=C(SC(F)(F)F)CC1
InChIInChI=1S/C8H9F3OS/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1,3,12H,2,4-5H2
InChIKeyICZADGNJTWYMJK-UHFFFAOYSA-N
XLogP2.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.22
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(Trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanol
CID 171521759
[5-Bromo-2-(trifluoromethylsulfanyl)cyclohexa-1,3-dien-1-yl]methanol
CID 162567029
Ethane;(4-methylsulfanylcyclohexa-1,3-dien-1-yl)methanol
CID 143175775
(4-Methylsulfanylcyclohexa-1,3-dien-1-yl)methanol
CID 143175776

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethylsulfanyl)cyclohexa-1,3-dien-1-yl]methanol?
The IUPAC name of [4-(trifluoromethylsulfanyl)cyclohexa-1,3-dien-1-yl]methanol (CID 123853733) is [4-(trifluoromethylsulfanyl)cyclohexa-1,3-dien-1-yl]methanol.
What is the SMILES notation for [4-(trifluoromethylsulfanyl)cyclohexa-1,3-dien-1-yl]methanol?
The canonical SMILES for [4-(trifluoromethylsulfanyl)cyclohexa-1,3-dien-1-yl]methanol is OCC1=CC=C(SC(F)(F)F)CC1.
What is the InChIKey of [4-(trifluoromethylsulfanyl)cyclohexa-1,3-dien-1-yl]methanol?
The InChIKey is ICZADGNJTWYMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3OS/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1,3,12H,2,4-5H2.
What are the key properties of [4-(trifluoromethylsulfanyl)cyclohexa-1,3-dien-1-yl]methanol?
[4-(trifluoromethylsulfanyl)cyclohexa-1,3-dien-1-yl]methanol has a molecular weight of 210.22 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethylsulfanyl)cyclohexa-1,3-dien-1-yl]methanol is sourced from PubChem (CID 123853733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).