2-(difluoromethyl)-1-fluoro-4-methylbenzene;propane-1-thiol

C11H15F3S — CID 159426539

IUPAC2-(difluoromethyl)-1-fluoro-4-methylbenzene;propane-1-thiol
SMILESCCCS.Cc1ccc(F)c(C(F)F)c1
InChIInChI=1S/C8H7F3.C3H8S/c1-5-2-3-7(9)6(4-5)8(10)11;1-2-3-4/h2-4,8H,1H3;4H,2-3H2,1H3
InChIKeyLQKTUZSXKCBFSS-UHFFFAOYSA-N
MW236.30 g/mol
LogP4.40
Rot. Bonds2

About 2-(difluoromethyl)-1-fluoro-4-methylbenzene;propane-1-thiol

2-(difluoromethyl)-1-fluoro-4-methylbenzene;propane-1-thiol (PubChem CID 159426539) has the molecular formula C11H15F3S and a molecular weight of 236.30 g/mol. Its IUPAC name is 2-(difluoromethyl)-1-fluoro-4-methylbenzene;propane-1-thiol.

Molecular Properties

Compound Name2-(difluoromethyl)-1-fluoro-4-methylbenzene;propane-1-thiol
PubChem CID159426539
Molecular FormulaC11H15F3S
Molecular Weight236.30 g/mol
Exact Mass236.08
IUPAC Name2-(difluoromethyl)-1-fluoro-4-methylbenzene;propane-1-thiol
SMILESCCCS.Cc1ccc(F)c(C(F)F)c1
InChIInChI=1S/C8H7F3.C3H8S/c1-5-2-3-7(9)6(4-5)8(10)11;1-2-3-4/h2-4,8H,1H3;4H,2-3H2,1H3
InChIKeyLQKTUZSXKCBFSS-UHFFFAOYSA-N
XLogP4.40
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 54.40
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-fluoro-5-methylphenyl)-2-propylsulfanylethanol
CID 65129595
(1R)-1-(2-fluoro-5-methylphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171204039
1-(2-fluoro-5-methylphenyl)undecan-1-ol
CID 115789089
(1R)-1-(2-fluoro-5-methylphenyl)ethanamine
CID 45072341
(1S)-1-(2-fluoro-5-methylphenyl)ethanamine
CID 45072344
1-(2-fluoro-5-methylphenyl)-2-propoxyethanamine
CID 62789887
1-(2-fluoro-5-methylphenyl)-3,3-dimethylbutan-1-ol
CID 63891500
1-(2-fluoro-5-methylphenyl)-N-methylhexan-1-amine
CID 115837280
N',N'-diethyl-1-(2-fluoro-5-methylphenyl)propane-1,3-diamine
CID 79086739
1-(2-fluoro-5-methylphenyl)-N',N'-dimethyl-N-propylpropane-1,3-diamine
CID 115346847
N-[(2-fluoro-5-methylphenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine
CID 115852878
1-(2-fluoro-5-methylphenyl)-3-methylbutan-1-ol
CID 62789444

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-1-fluoro-4-methylbenzene;propane-1-thiol?
The IUPAC name of 2-(difluoromethyl)-1-fluoro-4-methylbenzene;propane-1-thiol (CID 159426539) is 2-(difluoromethyl)-1-fluoro-4-methylbenzene;propane-1-thiol.
What is the SMILES notation for 2-(difluoromethyl)-1-fluoro-4-methylbenzene;propane-1-thiol?
The canonical SMILES for 2-(difluoromethyl)-1-fluoro-4-methylbenzene;propane-1-thiol is CCCS.Cc1ccc(F)c(C(F)F)c1.
What is the InChIKey of 2-(difluoromethyl)-1-fluoro-4-methylbenzene;propane-1-thiol?
The InChIKey is LQKTUZSXKCBFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3.C3H8S/c1-5-2-3-7(9)6(4-5)8(10)11;1-2-3-4/h2-4,8H,1H3;4H,2-3H2,1H3.
What are the key properties of 2-(difluoromethyl)-1-fluoro-4-methylbenzene;propane-1-thiol?
2-(difluoromethyl)-1-fluoro-4-methylbenzene;propane-1-thiol has a molecular weight of 236.30 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-1-fluoro-4-methylbenzene;propane-1-thiol is sourced from PubChem (CID 159426539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).