(2,6-difluorophenyl)methanethiol;ethane

C9H12F2S — CID 178170499

IUPAC(2,6-difluorophenyl)methanethiol;ethane
SMILESCC.Fc1cccc(F)c1CS
InChIInChI=1S/C7H6F2S.C2H6/c8-6-2-1-3-7(9)5(6)4-10;1-2/h1-3,10H,4H2;1-2H3
InChIKeyCUUOVIBFWZVDPX-UHFFFAOYSA-N
MW190.26 g/mol
LogP3.42
Rot. Bonds1

About (2,6-difluorophenyl)methanethiol;ethane

(2,6-difluorophenyl)methanethiol;ethane (PubChem CID 178170499) has the molecular formula C9H12F2S and a molecular weight of 190.26 g/mol. Its IUPAC name is (2,6-difluorophenyl)methanethiol;ethane.

Molecular Properties

Compound Name(2,6-difluorophenyl)methanethiol;ethane
PubChem CID178170499
Molecular FormulaC9H12F2S
Molecular Weight190.26 g/mol
Exact Mass190.06
IUPAC Name(2,6-difluorophenyl)methanethiol;ethane
SMILESCC.Fc1cccc(F)c1CS
InChIInChI=1S/C7H6F2S.C2H6/c8-6-2-1-3-7(9)5(6)4-10;1-2/h1-3,10H,4H2;1-2H3
InChIKeyCUUOVIBFWZVDPX-UHFFFAOYSA-N
XLogP3.42
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2,6-difluorophenyl)methanethiol;ethane with MolForge

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

Launch Full Analysis

Related Compounds

2-[(2,6-difluorophenyl)methyl]-1,3-difluorobenzene
CID 15013079
2-(bromomethyl)-1,3-difluorobenzene;hydrochloride
CID 175540499
2-(bromomethyl)-1,3-difluorobenzene;ethene
CID 178142068
2-(3-bromo-2-methylpropyl)-1,3-difluorobenzene
CID 64671779
1,2-bis(bromomethyl)-3-fluorobenzene
CID 14111600
2-[(2-chloro-6-fluorophenyl)methoxy]propane-1-thiol
CID 130205078
N'-[(2,6-difluorophenyl)methyl]-N,N,N'-triethylethane-1,2-diamine
CID 2059067
(2-chloro-3-fluorophenyl)methanethiol
CID 112652262
1-[2-[2-[(dimethylamino)methyl]-3-fluorophenyl]-6-fluorophenyl]-N,N-dimethylmethanamine
CID 122228827
azane;2-ethyl-3-fluoroaniline
CID 68647628
2-(3-chloro-2-methylpropyl)-1,3-difluorobenzene
CID 18989689
2-(2-chloroethyl)-3-fluorophenol
CID 154073963

Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)methanethiol;ethane?
The IUPAC name of (2,6-difluorophenyl)methanethiol;ethane (CID 178170499) is (2,6-difluorophenyl)methanethiol;ethane.
What is the SMILES notation for (2,6-difluorophenyl)methanethiol;ethane?
The canonical SMILES for (2,6-difluorophenyl)methanethiol;ethane is CC.Fc1cccc(F)c1CS.
What is the InChIKey of (2,6-difluorophenyl)methanethiol;ethane?
The InChIKey is CUUOVIBFWZVDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F2S.C2H6/c8-6-2-1-3-7(9)5(6)4-10;1-2/h1-3,10H,4H2;1-2H3.
What are the key properties of (2,6-difluorophenyl)methanethiol;ethane?
(2,6-difluorophenyl)methanethiol;ethane has a molecular weight of 190.26 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)methanethiol;ethane is sourced from PubChem (CID 178170499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).