ethane;2,3,6-trifluoro-5-methylbenzenethiol

C9H11F3S — CID 144757711

IUPACethane;2,3,6-trifluoro-5-methylbenzenethiol
SMILESCC.Cc1cc(F)c(F)c(S)c1F
InChIInChI=1S/C7H5F3S.C2H6/c1-3-2-4(8)6(10)7(11)5(3)9;1-2/h2,11H,1H3;1-2H3
InChIKeyVNEAPIZKNHYDDO-UHFFFAOYSA-N
MW208.25 g/mol
LogP3.73
Rot. Bonds

About ethane;2,3,6-trifluoro-5-methylbenzenethiol

ethane;2,3,6-trifluoro-5-methylbenzenethiol (PubChem CID 144757711) has the molecular formula C9H11F3S and a molecular weight of 208.25 g/mol. Its IUPAC name is ethane;2,3,6-trifluoro-5-methylbenzenethiol.

Molecular Properties

Compound Nameethane;2,3,6-trifluoro-5-methylbenzenethiol
PubChem CID144757711
Molecular FormulaC9H11F3S
Molecular Weight208.25 g/mol
Exact Mass208.05
IUPAC Nameethane;2,3,6-trifluoro-5-methylbenzenethiol
SMILESCC.Cc1cc(F)c(F)c(S)c1F
InChIInChI=1S/C7H5F3S.C2H6/c1-3-2-4(8)6(10)7(11)5(3)9;1-2/h2,11H,1H3;1-2H3
InChIKeyVNEAPIZKNHYDDO-UHFFFAOYSA-N
XLogP3.73
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;2,3,6-trifluoro-5-methylbenzenethiol?
The IUPAC name of ethane;2,3,6-trifluoro-5-methylbenzenethiol (CID 144757711) is ethane;2,3,6-trifluoro-5-methylbenzenethiol.
What is the SMILES notation for ethane;2,3,6-trifluoro-5-methylbenzenethiol?
The canonical SMILES for ethane;2,3,6-trifluoro-5-methylbenzenethiol is CC.Cc1cc(F)c(F)c(S)c1F.
What is the InChIKey of ethane;2,3,6-trifluoro-5-methylbenzenethiol?
The InChIKey is VNEAPIZKNHYDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3S.C2H6/c1-3-2-4(8)6(10)7(11)5(3)9;1-2/h2,11H,1H3;1-2H3.
What are the key properties of ethane;2,3,6-trifluoro-5-methylbenzenethiol?
ethane;2,3,6-trifluoro-5-methylbenzenethiol has a molecular weight of 208.25 g/mol, XLogP of 3.73, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,3,6-trifluoro-5-methylbenzenethiol is sourced from PubChem (CID 144757711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).