2-methylbenzenethiol;pentahydrofluoride

C7H13F5S — CID 173133348

IUPAC2-methylbenzenethiol;pentahydrofluoride
SMILESCc1ccccc1S.F.F.F.F.F
InChIInChI=1S/C7H8S.5FH/c1-6-4-2-3-5-7(6)8;;;;;/h2-5,8H,1H3;5*1H
InChIKeyOLWDEPBVHOZRGH-UHFFFAOYSA-N
MW224.24 g/mol
LogP3.05
Rot. Bonds

About 2-methylbenzenethiol;pentahydrofluoride

2-methylbenzenethiol;pentahydrofluoride (PubChem CID 173133348) has the molecular formula C7H13F5S and a molecular weight of 224.24 g/mol. Its IUPAC name is 2-methylbenzenethiol;pentahydrofluoride.

Molecular Properties

Compound Name2-methylbenzenethiol;pentahydrofluoride
PubChem CID173133348
Molecular FormulaC7H13F5S
Molecular Weight224.24 g/mol
Exact Mass224.07
IUPAC Name2-methylbenzenethiol;pentahydrofluoride
SMILESCc1ccccc1S.F.F.F.F.F
InChIInChI=1S/C7H8S.5FH/c1-6-4-2-3-5-7(6)8;;;;;/h2-5,8H,1H3;5*1H
InChIKeyOLWDEPBVHOZRGH-UHFFFAOYSA-N
XLogP3.05
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 53.05
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

2-methylbenzenethiol;N-methylmethanamine
CID 126753655
1,2-xylene
CID 173422016
1H-imidazole;2-methylbenzenethiol;zinc
CID 70348825
aluminum 2,3-dimethylbenzenethiol
CID 19021809
3-methyl-2-(2-methylphenyl)benzenethiol
CID 5255685
1,2-xylene;trihydrochloride
CID 70594732
1,2-xylene;zirconium
CID 174354618
vanadium;1,2-xylene
CID 143581691
benzene;1,2-xylene
CID 161464493
1,2-xylene;tetrahydrobromide
CID 172843014
bis(benzene-1,2-dithiol);nickel
CID 173096207
silver;1,2-xylene
CID 158486133

Frequently Asked Questions

What is the IUPAC name of 2-methylbenzenethiol;pentahydrofluoride?
The IUPAC name of 2-methylbenzenethiol;pentahydrofluoride (CID 173133348) is 2-methylbenzenethiol;pentahydrofluoride.
What is the SMILES notation for 2-methylbenzenethiol;pentahydrofluoride?
The canonical SMILES for 2-methylbenzenethiol;pentahydrofluoride is Cc1ccccc1S.F.F.F.F.F.
What is the InChIKey of 2-methylbenzenethiol;pentahydrofluoride?
The InChIKey is OLWDEPBVHOZRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8S.5FH/c1-6-4-2-3-5-7(6)8;;;;;/h2-5,8H,1H3;5*1H.
What are the key properties of 2-methylbenzenethiol;pentahydrofluoride?
2-methylbenzenethiol;pentahydrofluoride has a molecular weight of 224.24 g/mol, XLogP of 3.05, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzenethiol;pentahydrofluoride is sourced from PubChem (CID 173133348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).