2-[(3,3-difluorocyclohexyl)methylsulfanyl]phenol

C13H16F2OS — CID 114224994

IUPAC2-[(3,3-difluorocyclohexyl)methylsulfanyl]phenol
SMILESOc1ccccc1SCC1CCCC(F)(F)C1
InChIInChI=1S/C13H16F2OS/c14-13(15)7-3-4-10(8-13)9-17-12-6-2-1-5-11(12)16/h1-2,5-6,10,16H,3-4,7-9H2
InChIKeyQABZTLQVZNJFRM-UHFFFAOYSA-N
MW258.33 g/mol
LogP4.31
Rot. Bonds3

About 2-[(3,3-difluorocyclohexyl)methylsulfanyl]phenol

2-[(3,3-difluorocyclohexyl)methylsulfanyl]phenol (PubChem CID 114224994) has the molecular formula C13H16F2OS and a molecular weight of 258.33 g/mol. Its IUPAC name is 2-[(3,3-difluorocyclohexyl)methylsulfanyl]phenol.

Molecular Properties

Compound Name2-[(3,3-difluorocyclohexyl)methylsulfanyl]phenol
PubChem CID114224994
Molecular FormulaC13H16F2OS
Molecular Weight258.33 g/mol
Exact Mass258.09
IUPAC Name2-[(3,3-difluorocyclohexyl)methylsulfanyl]phenol
SMILESOc1ccccc1SCC1CCCC(F)(F)C1
InChIInChI=1S/C13H16F2OS/c14-13(15)7-3-4-10(8-13)9-17-12-6-2-1-5-11(12)16/h1-2,5-6,10,16H,3-4,7-9H2
InChIKeyQABZTLQVZNJFRM-UHFFFAOYSA-N
XLogP4.31
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.33
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(3,3-difluorocyclohexyl)methylsulfanyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-difluorocyclohexyl)methylsulfanyl]phenol?
The IUPAC name of 2-[(3,3-difluorocyclohexyl)methylsulfanyl]phenol (CID 114224994) is 2-[(3,3-difluorocyclohexyl)methylsulfanyl]phenol.
What is the SMILES notation for 2-[(3,3-difluorocyclohexyl)methylsulfanyl]phenol?
The canonical SMILES for 2-[(3,3-difluorocyclohexyl)methylsulfanyl]phenol is Oc1ccccc1SCC1CCCC(F)(F)C1.
What is the InChIKey of 2-[(3,3-difluorocyclohexyl)methylsulfanyl]phenol?
The InChIKey is QABZTLQVZNJFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2OS/c14-13(15)7-3-4-10(8-13)9-17-12-6-2-1-5-11(12)16/h1-2,5-6,10,16H,3-4,7-9H2.
What are the key properties of 2-[(3,3-difluorocyclohexyl)methylsulfanyl]phenol?
2-[(3,3-difluorocyclohexyl)methylsulfanyl]phenol has a molecular weight of 258.33 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-difluorocyclohexyl)methylsulfanyl]phenol is sourced from PubChem (CID 114224994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).