3-ethyl-5-fluoro-4-methylbenzenethiol

C9H11FS — CID 91874505

IUPAC3-ethyl-5-fluoro-4-methylbenzenethiol
SMILESCCc1cc(S)cc(F)c1C
InChIInChI=1S/C9H11FS/c1-3-7-4-8(11)5-9(10)6(7)2/h4-5,11H,3H2,1-2H3
InChIKeyNJTSFMZMNVAGMT-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.99
Rot. Bonds1

About 3-ethyl-5-fluoro-4-methylbenzenethiol

3-ethyl-5-fluoro-4-methylbenzenethiol (PubChem CID 91874505) has the molecular formula C9H11FS and a molecular weight of 170.25 g/mol. Its IUPAC name is 3-ethyl-5-fluoro-4-methylbenzenethiol.

Molecular Properties

Compound Name3-ethyl-5-fluoro-4-methylbenzenethiol
PubChem CID91874505
Molecular FormulaC9H11FS
Molecular Weight170.25 g/mol
Exact Mass170.06
IUPAC Name3-ethyl-5-fluoro-4-methylbenzenethiol
SMILESCCc1cc(S)cc(F)c1C
InChIInChI=1S/C9H11FS/c1-3-7-4-8(11)5-9(10)6(7)2/h4-5,11H,3H2,1-2H3
InChIKeyNJTSFMZMNVAGMT-UHFFFAOYSA-N
XLogP2.99
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-fluoro-4-methylbenzenethiol?
The IUPAC name of 3-ethyl-5-fluoro-4-methylbenzenethiol (CID 91874505) is 3-ethyl-5-fluoro-4-methylbenzenethiol.
What is the SMILES notation for 3-ethyl-5-fluoro-4-methylbenzenethiol?
The canonical SMILES for 3-ethyl-5-fluoro-4-methylbenzenethiol is CCc1cc(S)cc(F)c1C.
What is the InChIKey of 3-ethyl-5-fluoro-4-methylbenzenethiol?
The InChIKey is NJTSFMZMNVAGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FS/c1-3-7-4-8(11)5-9(10)6(7)2/h4-5,11H,3H2,1-2H3.
What are the key properties of 3-ethyl-5-fluoro-4-methylbenzenethiol?
3-ethyl-5-fluoro-4-methylbenzenethiol has a molecular weight of 170.25 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-fluoro-4-methylbenzenethiol is sourced from PubChem (CID 91874505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).