benzenethiol;1,2,4-trifluorobenzene

C12H9F3S — CID 160881471

IUPACbenzenethiol;1,2,4-trifluorobenzene
SMILESFc1ccc(F)c(F)c1.Sc1ccccc1
InChIInChI=1S/C6H3F3.C6H6S/c7-4-1-2-5(8)6(9)3-4;7-6-4-2-1-3-5-6/h1-3H;1-5,7H
InChIKeySNBWGLQPMAEMMA-UHFFFAOYSA-N
MW242.27 g/mol
LogP4.08
Rot. Bonds

About benzenethiol;1,2,4-trifluorobenzene

benzenethiol;1,2,4-trifluorobenzene (PubChem CID 160881471) has the molecular formula C12H9F3S and a molecular weight of 242.27 g/mol. Its IUPAC name is benzenethiol;1,2,4-trifluorobenzene.

Molecular Properties

Compound Namebenzenethiol;1,2,4-trifluorobenzene
PubChem CID160881471
Molecular FormulaC12H9F3S
Molecular Weight242.27 g/mol
Exact Mass242.04
IUPAC Namebenzenethiol;1,2,4-trifluorobenzene
SMILESFc1ccc(F)c(F)c1.Sc1ccccc1
InChIInChI=1S/C6H3F3.C6H6S/c7-4-1-2-5(8)6(9)3-4;7-6-4-2-1-3-5-6/h1-3H;1-5,7H
InChIKeySNBWGLQPMAEMMA-UHFFFAOYSA-N
XLogP4.08
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 54.08
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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Related Compounds

magnesium;hydride;1,2,4-trifluorobenzene
CID 174647436
potassium benzenethiol
CID 21480154
CID 175237801
CID 175237801
3-(3,4-difluorophenyl)benzenethiol
CID 146011445
4-(2,4-difluorophenyl)benzenethiol
CID 142871981
4-fluorobenzenethiol
CID 158914451
potassium;benzenethiol;hydride
CID 173102690
ethane;3-fluorobenzenethiol
CID 145424033
benzenethiol;methanamine
CID 174416805
10-(3,4-difluorophenyl)-2-fluoro-9-phenylanthracene
CID 88877574
benzenethiol;dioxotitanium
CID 174468726
sodium;4-fluorobenzenethiol;hydride
CID 173161552

Frequently Asked Questions

What is the IUPAC name of benzenethiol;1,2,4-trifluorobenzene?
The IUPAC name of benzenethiol;1,2,4-trifluorobenzene (CID 160881471) is benzenethiol;1,2,4-trifluorobenzene.
What is the SMILES notation for benzenethiol;1,2,4-trifluorobenzene?
The canonical SMILES for benzenethiol;1,2,4-trifluorobenzene is Fc1ccc(F)c(F)c1.Sc1ccccc1.
What is the InChIKey of benzenethiol;1,2,4-trifluorobenzene?
The InChIKey is SNBWGLQPMAEMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F3.C6H6S/c7-4-1-2-5(8)6(9)3-4;7-6-4-2-1-3-5-6/h1-3H;1-5,7H.
What are the key properties of benzenethiol;1,2,4-trifluorobenzene?
benzenethiol;1,2,4-trifluorobenzene has a molecular weight of 242.27 g/mol, XLogP of 4.08, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzenethiol;1,2,4-trifluorobenzene is sourced from PubChem (CID 160881471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).