1-(ethylsulfanylmethyl)-2,3,4,5,6-pentafluorobenzene

C9H7F5S — CID 87154343

IUPAC1-(ethylsulfanylmethyl)-2,3,4,5,6-pentafluorobenzene
SMILESCCSCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H7F5S/c1-2-15-3-4-5(10)7(12)9(14)8(13)6(4)11/h2-3H2,1H3
InChIKeyVXKZPUGHYHQRJO-UHFFFAOYSA-N
MW242.21 g/mol
LogP3.64
Rot. Bonds3

About 1-(ethylsulfanylmethyl)-2,3,4,5,6-pentafluorobenzene

1-(ethylsulfanylmethyl)-2,3,4,5,6-pentafluorobenzene (PubChem CID 87154343) has the molecular formula C9H7F5S and a molecular weight of 242.21 g/mol. Its IUPAC name is 1-(ethylsulfanylmethyl)-2,3,4,5,6-pentafluorobenzene.

Molecular Properties

Compound Name1-(ethylsulfanylmethyl)-2,3,4,5,6-pentafluorobenzene
PubChem CID87154343
Molecular FormulaC9H7F5S
Molecular Weight242.21 g/mol
Exact Mass242.02
IUPAC Name1-(ethylsulfanylmethyl)-2,3,4,5,6-pentafluorobenzene
SMILESCCSCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H7F5S/c1-2-15-3-4-5(10)7(12)9(14)8(13)6(4)11/h2-3H2,1H3
InChIKeyVXKZPUGHYHQRJO-UHFFFAOYSA-N
XLogP3.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.21
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4,5-pentafluoro-6-(2,2,2-trifluoroethylsulfanylmethyl)benzene
CID 87128446
1-(2,2-dimethylpropylsulfanylmethyl)-2,3,5,6-tetrafluoro-4-methylbenzene
CID 158109063
1,2,3,4,5-pentafluoro-6-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyloxysulfanylmethyl]benzene
CID 174586735
1,3-dichloro-2-(ethylsulfanylmethyl)benzene
CID 59881902
bis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]methanethione
CID 132601048
2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]butanoic acid
CID 105352841
argon;1,2,3,4,5-pentafluoro-6-pentylbenzene;hydrofluoride
CID 158257031
(2,3,4,5,6-pentafluorophenyl)methyl N,N-dimethylcarbamodithioate
CID 71371301
4-chloro-2-(ethylsulfanylmethyl)-1-fluorobenzene
CID 126990340
[amino-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]methylidene]-dimethylazanium
CID 134110625
butane;(2,3,4,5,6-pentafluorophenyl)methanamine
CID 175415233
3-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]butan-1-amine
CID 66228124

Frequently Asked Questions

What is the IUPAC name of 1-(ethylsulfanylmethyl)-2,3,4,5,6-pentafluorobenzene?
The IUPAC name of 1-(ethylsulfanylmethyl)-2,3,4,5,6-pentafluorobenzene (CID 87154343) is 1-(ethylsulfanylmethyl)-2,3,4,5,6-pentafluorobenzene.
What is the SMILES notation for 1-(ethylsulfanylmethyl)-2,3,4,5,6-pentafluorobenzene?
The canonical SMILES for 1-(ethylsulfanylmethyl)-2,3,4,5,6-pentafluorobenzene is CCSCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-(ethylsulfanylmethyl)-2,3,4,5,6-pentafluorobenzene?
The InChIKey is VXKZPUGHYHQRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F5S/c1-2-15-3-4-5(10)7(12)9(14)8(13)6(4)11/h2-3H2,1H3.
What are the key properties of 1-(ethylsulfanylmethyl)-2,3,4,5,6-pentafluorobenzene?
1-(ethylsulfanylmethyl)-2,3,4,5,6-pentafluorobenzene has a molecular weight of 242.21 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethylsulfanylmethyl)-2,3,4,5,6-pentafluorobenzene is sourced from PubChem (CID 87154343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).