3-chloro-2-methylbenzenethiol;hydrochloride;tetrahydrofluoride

C7H12Cl2F4S — CID 173469109

IUPAC3-chloro-2-methylbenzenethiol;hydrochloride;tetrahydrofluoride
SMILESCc1c(S)cccc1Cl.Cl.F.F.F.F
InChIInChI=1S/C7H7ClS.ClH.4FH/c1-5-6(8)3-2-4-7(5)9;;;;;/h2-4,9H,1H3;5*1H
InChIKeyDRVCUDNXJLNXBX-UHFFFAOYSA-N
MW275.14 g/mol
LogP3.97
Rot. Bonds

About 3-chloro-2-methylbenzenethiol;hydrochloride;tetrahydrofluoride

3-chloro-2-methylbenzenethiol;hydrochloride;tetrahydrofluoride (PubChem CID 173469109) has the molecular formula C7H12Cl2F4S and a molecular weight of 275.14 g/mol. Its IUPAC name is 3-chloro-2-methylbenzenethiol;hydrochloride;tetrahydrofluoride.

Molecular Properties

Compound Name3-chloro-2-methylbenzenethiol;hydrochloride;tetrahydrofluoride
PubChem CID173469109
Molecular FormulaC7H12Cl2F4S
Molecular Weight275.14 g/mol
Exact Mass274.00
IUPAC Name3-chloro-2-methylbenzenethiol;hydrochloride;tetrahydrofluoride
SMILESCc1c(S)cccc1Cl.Cl.F.F.F.F
InChIInChI=1S/C7H7ClS.ClH.4FH/c1-5-6(8)3-2-4-7(5)9;;;;;/h2-4,9H,1H3;5*1H
InChIKeyDRVCUDNXJLNXBX-UHFFFAOYSA-N
XLogP3.97
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.14
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-chloro-2-methylbenzenethiol;hydrochloride;tetrahydrofluoride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methylbenzenethiol;hydrochloride;tetrahydrofluoride?
The IUPAC name of 3-chloro-2-methylbenzenethiol;hydrochloride;tetrahydrofluoride (CID 173469109) is 3-chloro-2-methylbenzenethiol;hydrochloride;tetrahydrofluoride.
What is the SMILES notation for 3-chloro-2-methylbenzenethiol;hydrochloride;tetrahydrofluoride?
The canonical SMILES for 3-chloro-2-methylbenzenethiol;hydrochloride;tetrahydrofluoride is Cc1c(S)cccc1Cl.Cl.F.F.F.F.
What is the InChIKey of 3-chloro-2-methylbenzenethiol;hydrochloride;tetrahydrofluoride?
The InChIKey is DRVCUDNXJLNXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClS.ClH.4FH/c1-5-6(8)3-2-4-7(5)9;;;;;/h2-4,9H,1H3;5*1H.
What are the key properties of 3-chloro-2-methylbenzenethiol;hydrochloride;tetrahydrofluoride?
3-chloro-2-methylbenzenethiol;hydrochloride;tetrahydrofluoride has a molecular weight of 275.14 g/mol, XLogP of 3.97, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methylbenzenethiol;hydrochloride;tetrahydrofluoride is sourced from PubChem (CID 173469109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).