4-[3-(1,1-difluoroethyl)phenyl]benzenethiol

C14H12F2S — CID 142872005

IUPAC4-[3-(1,1-difluoroethyl)phenyl]benzenethiol
SMILESCC(F)(F)c1cccc(-c2ccc(S)cc2)c1
InChIInChI=1S/C14H12F2S/c1-14(15,16)12-4-2-3-11(9-12)10-5-7-13(17)8-6-10/h2-9,17H,1H3
InChIKeyZLVAVCMWYYCJQO-UHFFFAOYSA-N
MW250.31 g/mol
LogP4.75
Rot. Bonds2

About 4-[3-(1,1-difluoroethyl)phenyl]benzenethiol

4-[3-(1,1-difluoroethyl)phenyl]benzenethiol (PubChem CID 142872005) has the molecular formula C14H12F2S and a molecular weight of 250.31 g/mol. Its IUPAC name is 4-[3-(1,1-difluoroethyl)phenyl]benzenethiol.

Molecular Properties

Compound Name4-[3-(1,1-difluoroethyl)phenyl]benzenethiol
PubChem CID142872005
Molecular FormulaC14H12F2S
Molecular Weight250.31 g/mol
Exact Mass250.06
IUPAC Name4-[3-(1,1-difluoroethyl)phenyl]benzenethiol
SMILESCC(F)(F)c1cccc(-c2ccc(S)cc2)c1
InChIInChI=1S/C14H12F2S/c1-14(15,16)12-4-2-3-11(9-12)10-5-7-13(17)8-6-10/h2-9,17H,1H3
InChIKeyZLVAVCMWYYCJQO-UHFFFAOYSA-N
XLogP4.75
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluoropropan-2-yl)-3-(4-methylphenyl)benzene
CID 143454027
1-tert-butyl-3-(4-tert-butylphenyl)benzene
CID 12682933
tert-butylbenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;1-tert-butyl-3-(3-phenylphenyl)benzene;1-tert-butyl-3-(4-phenylphenyl)benzene;1-tert-butyl-4-(3-phenylphenyl)benzene;1-tert-butyl-4-(4-phenylphenyl)benzene;1,4-ditert-butylbenzene
CID 162095144
1-tert-butyl-3-(3-tert-butylphenyl)benzene;ethane
CID 159548907
1,1,1-trifluoro-2-[3-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]propan-2-ol
CID 89211813
4-(3-iodophenyl)benzenethiol
CID 86021802
4-[3-(trifluoromethyl)phenyl]aniline
CID 2760739
4-[4-[3-(trifluoromethyl)phenyl]phenyl]phenol
CID 142750929
4-[3-[3-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 10496132
1-tert-butyl-3-(3-fluorophenyl)benzene
CID 59066475
1-(3-phenylphenyl)ethane-1,1-diamine
CID 174427406
1-tert-butyl-3-[3-(3-tert-butylphenyl)phenyl]-5-fluorobenzene
CID 168802983

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,1-difluoroethyl)phenyl]benzenethiol?
The IUPAC name of 4-[3-(1,1-difluoroethyl)phenyl]benzenethiol (CID 142872005) is 4-[3-(1,1-difluoroethyl)phenyl]benzenethiol.
What is the SMILES notation for 4-[3-(1,1-difluoroethyl)phenyl]benzenethiol?
The canonical SMILES for 4-[3-(1,1-difluoroethyl)phenyl]benzenethiol is CC(F)(F)c1cccc(-c2ccc(S)cc2)c1.
What is the InChIKey of 4-[3-(1,1-difluoroethyl)phenyl]benzenethiol?
The InChIKey is ZLVAVCMWYYCJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2S/c1-14(15,16)12-4-2-3-11(9-12)10-5-7-13(17)8-6-10/h2-9,17H,1H3.
What are the key properties of 4-[3-(1,1-difluoroethyl)phenyl]benzenethiol?
4-[3-(1,1-difluoroethyl)phenyl]benzenethiol has a molecular weight of 250.31 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,1-difluoroethyl)phenyl]benzenethiol is sourced from PubChem (CID 142872005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).