3-chloro-1-ethylsulfanyl-2-fluoro-4-methylbenzene

C9H10ClFS — CID 58964777

IUPAC3-chloro-1-ethylsulfanyl-2-fluoro-4-methylbenzene
SMILESCCSc1ccc(C)c(Cl)c1F
InChIInChI=1S/C9H10ClFS/c1-3-12-7-5-4-6(2)8(10)9(7)11/h4-5H,3H2,1-2H3
InChIKeyALSYCGVNEYWNJE-UHFFFAOYSA-N
MW204.70 g/mol
LogP3.90
Rot. Bonds2

About 3-chloro-1-ethylsulfanyl-2-fluoro-4-methylbenzene

3-chloro-1-ethylsulfanyl-2-fluoro-4-methylbenzene (PubChem CID 58964777) has the molecular formula C9H10ClFS and a molecular weight of 204.70 g/mol. Its IUPAC name is 3-chloro-1-ethylsulfanyl-2-fluoro-4-methylbenzene.

Molecular Properties

Compound Name3-chloro-1-ethylsulfanyl-2-fluoro-4-methylbenzene
PubChem CID58964777
Molecular FormulaC9H10ClFS
Molecular Weight204.70 g/mol
Exact Mass204.02
IUPAC Name3-chloro-1-ethylsulfanyl-2-fluoro-4-methylbenzene
SMILESCCSc1ccc(C)c(Cl)c1F
InChIInChI=1S/C9H10ClFS/c1-3-12-7-5-4-6(2)8(10)9(7)11/h4-5H,3H2,1-2H3
InChIKeyALSYCGVNEYWNJE-UHFFFAOYSA-N
XLogP3.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.70
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-ethylsulfanyl-2-fluoro-4-methylbenzene?
The IUPAC name of 3-chloro-1-ethylsulfanyl-2-fluoro-4-methylbenzene (CID 58964777) is 3-chloro-1-ethylsulfanyl-2-fluoro-4-methylbenzene.
What is the SMILES notation for 3-chloro-1-ethylsulfanyl-2-fluoro-4-methylbenzene?
The canonical SMILES for 3-chloro-1-ethylsulfanyl-2-fluoro-4-methylbenzene is CCSc1ccc(C)c(Cl)c1F.
What is the InChIKey of 3-chloro-1-ethylsulfanyl-2-fluoro-4-methylbenzene?
The InChIKey is ALSYCGVNEYWNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClFS/c1-3-12-7-5-4-6(2)8(10)9(7)11/h4-5H,3H2,1-2H3.
What are the key properties of 3-chloro-1-ethylsulfanyl-2-fluoro-4-methylbenzene?
3-chloro-1-ethylsulfanyl-2-fluoro-4-methylbenzene has a molecular weight of 204.70 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-ethylsulfanyl-2-fluoro-4-methylbenzene is sourced from PubChem (CID 58964777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).