1-chloro-3-fluoro-2,4-bis(methylsulfanyl)benzene

C8H8ClFS2 — CID 171366507

IUPAC1-chloro-3-fluoro-2,4-bis(methylsulfanyl)benzene
SMILESCSc1ccc(Cl)c(SC)c1F
InChIInChI=1S/C8H8ClFS2/c1-11-6-4-3-5(9)8(12-2)7(6)10/h3-4H,1-2H3
InChIKeyNXZXJLWDXLSAMD-UHFFFAOYSA-N
MW222.74 g/mol
LogP3.92
Rot. Bonds2

About 1-chloro-3-fluoro-2,4-bis(methylsulfanyl)benzene

1-chloro-3-fluoro-2,4-bis(methylsulfanyl)benzene (PubChem CID 171366507) has the molecular formula C8H8ClFS2 and a molecular weight of 222.74 g/mol. Its IUPAC name is 1-chloro-3-fluoro-2,4-bis(methylsulfanyl)benzene.

Molecular Properties

Compound Name1-chloro-3-fluoro-2,4-bis(methylsulfanyl)benzene
PubChem CID171366507
Molecular FormulaC8H8ClFS2
Molecular Weight222.74 g/mol
Exact Mass221.97
IUPAC Name1-chloro-3-fluoro-2,4-bis(methylsulfanyl)benzene
SMILESCSc1ccc(Cl)c(SC)c1F
InChIInChI=1S/C8H8ClFS2/c1-11-6-4-3-5(9)8(12-2)7(6)10/h3-4H,1-2H3
InChIKeyNXZXJLWDXLSAMD-UHFFFAOYSA-N
XLogP3.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.74
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-fluoro-2,4-bis(methylsulfanyl)benzene?
The IUPAC name of 1-chloro-3-fluoro-2,4-bis(methylsulfanyl)benzene (CID 171366507) is 1-chloro-3-fluoro-2,4-bis(methylsulfanyl)benzene.
What is the SMILES notation for 1-chloro-3-fluoro-2,4-bis(methylsulfanyl)benzene?
The canonical SMILES for 1-chloro-3-fluoro-2,4-bis(methylsulfanyl)benzene is CSc1ccc(Cl)c(SC)c1F.
What is the InChIKey of 1-chloro-3-fluoro-2,4-bis(methylsulfanyl)benzene?
The InChIKey is NXZXJLWDXLSAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClFS2/c1-11-6-4-3-5(9)8(12-2)7(6)10/h3-4H,1-2H3.
What are the key properties of 1-chloro-3-fluoro-2,4-bis(methylsulfanyl)benzene?
1-chloro-3-fluoro-2,4-bis(methylsulfanyl)benzene has a molecular weight of 222.74 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-fluoro-2,4-bis(methylsulfanyl)benzene is sourced from PubChem (CID 171366507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).