1-fluoro-1-(4-methylphenyl)ethanethiol

C9H11FS — CID 145074057

IUPAC1-fluoro-1-(4-methylphenyl)ethanethiol
SMILESCc1ccc(C(C)(F)S)cc1
InChIInChI=1S/C9H11FS/c1-7-3-5-8(6-4-7)9(2,10)11/h3-6,11H,1-2H3
InChIKeyZSQGXVHOXCOTRR-UHFFFAOYSA-N
MW170.25 g/mol
LogP3.07
Rot. Bonds1

About 1-fluoro-1-(4-methylphenyl)ethanethiol

1-fluoro-1-(4-methylphenyl)ethanethiol (PubChem CID 145074057) has the molecular formula C9H11FS and a molecular weight of 170.25 g/mol. Its IUPAC name is 1-fluoro-1-(4-methylphenyl)ethanethiol.

Molecular Properties

Compound Name1-fluoro-1-(4-methylphenyl)ethanethiol
PubChem CID145074057
Molecular FormulaC9H11FS
Molecular Weight170.25 g/mol
Exact Mass170.06
IUPAC Name1-fluoro-1-(4-methylphenyl)ethanethiol
SMILESCc1ccc(C(C)(F)S)cc1
InChIInChI=1S/C9H11FS/c1-7-3-5-8(6-4-7)9(2,10)11/h3-6,11H,1-2H3
InChIKeyZSQGXVHOXCOTRR-UHFFFAOYSA-N
XLogP3.07
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 53.07
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

[difluoro-(4-methylphenyl)methyl]thallium
CID 153168176
1-[difluoro-(4-methylphenyl)methyl]-4-methylbenzene
CID 14938913
1-(1,1-difluoro-2,2-dimethylpropyl)-4-methylbenzene
CID 22261761
1-tert-butyl-4-methylbenzene
CID 163486601
1-methyl-4-(trifluoromethyl)benzene bromide
CID 158317252
1-[dichloro(fluoro)methyl]-4-methylbenzene
CID 70232782
1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[1,1,1-trifluoro-2-(4-methylphenyl)propan-2-yl]benzene
CID 157463661
tetrakis(1-tert-butyl-4-methylbenzene);ethane
CID 163240916
1-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzene
CID 59630308
1-methyl-4-[2,2,4-trifluoro-4-methyl-3-(4-methylphenyl)pentan-3-yl]benzene
CID 131994579
dichloro(difluoro)methane;1,4-xylene
CID 161479390
4,4,4-trifluoro-2-(4-methylphenyl)butan-2-ol
CID 102471163

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-1-(4-methylphenyl)ethanethiol?
The IUPAC name of 1-fluoro-1-(4-methylphenyl)ethanethiol (CID 145074057) is 1-fluoro-1-(4-methylphenyl)ethanethiol.
What is the SMILES notation for 1-fluoro-1-(4-methylphenyl)ethanethiol?
The canonical SMILES for 1-fluoro-1-(4-methylphenyl)ethanethiol is Cc1ccc(C(C)(F)S)cc1.
What is the InChIKey of 1-fluoro-1-(4-methylphenyl)ethanethiol?
The InChIKey is ZSQGXVHOXCOTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FS/c1-7-3-5-8(6-4-7)9(2,10)11/h3-6,11H,1-2H3.
What are the key properties of 1-fluoro-1-(4-methylphenyl)ethanethiol?
1-fluoro-1-(4-methylphenyl)ethanethiol has a molecular weight of 170.25 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-1-(4-methylphenyl)ethanethiol is sourced from PubChem (CID 145074057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).