1-(2,4-difluoro-3-methylphenyl)ethanethiol

C9H10F2S — CID 155399048

IUPAC1-(2,4-difluoro-3-methylphenyl)ethanethiol
SMILESCc1c(F)ccc(C(C)S)c1F
InChIInChI=1S/C9H10F2S/c1-5-8(10)4-3-7(6(2)12)9(5)11/h3-4,6,12H,1-2H3
InChIKeyKUFJQABVAVPBGR-UHFFFAOYSA-N
MW188.24 g/mol
LogP3.26
Rot. Bonds1

About 1-(2,4-difluoro-3-methylphenyl)ethanethiol

1-(2,4-difluoro-3-methylphenyl)ethanethiol (PubChem CID 155399048) has the molecular formula C9H10F2S and a molecular weight of 188.24 g/mol. Its IUPAC name is 1-(2,4-difluoro-3-methylphenyl)ethanethiol.

Molecular Properties

Compound Name1-(2,4-difluoro-3-methylphenyl)ethanethiol
PubChem CID155399048
Molecular FormulaC9H10F2S
Molecular Weight188.24 g/mol
Exact Mass188.05
IUPAC Name1-(2,4-difluoro-3-methylphenyl)ethanethiol
SMILESCc1c(F)ccc(C(C)S)c1F
InChIInChI=1S/C9H10F2S/c1-5-8(10)4-3-7(6(2)12)9(5)11/h3-4,6,12H,1-2H3
InChIKeyKUFJQABVAVPBGR-UHFFFAOYSA-N
XLogP3.26
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.24
LogP ≤ 53.26
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-(2,4-difluoro-3-methylphenyl)ethanol
CID 84654323
1-(2-chloro-4-fluoro-3-methylphenyl)ethanol
CID 130090893
1-(3-fluoro-4-pyridinyl)ethanethiol
CID 89277032
6-[(1R)-1-aminoethyl]-3-fluoro-2-methylphenol
CID 55274097
3-chloro-1-(difluoromethyl)-4-fluoro-2-methylbenzene
CID 130776741
1,3-difluoro-2-methylbenzene;2-methylpropane
CID 159186577
1-bromo-4-(1-bromoethyl)-3-fluoro-2-methylbenzene
CID 171643436
2,4-difluoro-N,3-dimethylaniline
CID 134441747
N-chloro-1-(3-fluoro-2-methylphenyl)ethanamine
CID 123216926
3-[chloro-(2,3,4-trifluorophenyl)methyl]-1,2,4,5-tetramethylbenzene
CID 79756532
1-[1-(2,4-difluoro-3-methylphenyl)cyclopropyl]ethanamine
CID 117301571
(2,4-difluoro-3-methylphenyl)methanamine
CID 11469203

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluoro-3-methylphenyl)ethanethiol?
The IUPAC name of 1-(2,4-difluoro-3-methylphenyl)ethanethiol (CID 155399048) is 1-(2,4-difluoro-3-methylphenyl)ethanethiol.
What is the SMILES notation for 1-(2,4-difluoro-3-methylphenyl)ethanethiol?
The canonical SMILES for 1-(2,4-difluoro-3-methylphenyl)ethanethiol is Cc1c(F)ccc(C(C)S)c1F.
What is the InChIKey of 1-(2,4-difluoro-3-methylphenyl)ethanethiol?
The InChIKey is KUFJQABVAVPBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2S/c1-5-8(10)4-3-7(6(2)12)9(5)11/h3-4,6,12H,1-2H3.
What are the key properties of 1-(2,4-difluoro-3-methylphenyl)ethanethiol?
1-(2,4-difluoro-3-methylphenyl)ethanethiol has a molecular weight of 188.24 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluoro-3-methylphenyl)ethanethiol is sourced from PubChem (CID 155399048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).