4-chloro-1-methyl-2-methylsulfanylbenzene

C8H9ClS — CID 54254977

IUPAC4-chloro-1-methyl-2-methylsulfanylbenzene
SMILESCSc1cc(Cl)ccc1C
InChIInChI=1S/C8H9ClS/c1-6-3-4-7(9)5-8(6)10-2/h3-5H,1-2H3
InChIKeyQZJQMSZMALQQGO-UHFFFAOYSA-N
MW172.68 g/mol
LogP3.37
Rot. Bonds1

About 4-chloro-1-methyl-2-methylsulfanylbenzene

4-chloro-1-methyl-2-methylsulfanylbenzene (PubChem CID 54254977) has the molecular formula C8H9ClS and a molecular weight of 172.68 g/mol. Its IUPAC name is 4-chloro-1-methyl-2-methylsulfanylbenzene.

Molecular Properties

Compound Name4-chloro-1-methyl-2-methylsulfanylbenzene
PubChem CID54254977
Molecular FormulaC8H9ClS
Molecular Weight172.68 g/mol
Exact Mass172.01
IUPAC Name4-chloro-1-methyl-2-methylsulfanylbenzene
SMILESCSc1cc(Cl)ccc1C
InChIInChI=1S/C8H9ClS/c1-6-3-4-7(9)5-8(6)10-2/h3-5H,1-2H3
InChIKeyQZJQMSZMALQQGO-UHFFFAOYSA-N
XLogP3.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.68
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-2-methylsulfanylbenzene?
The IUPAC name of 4-chloro-1-methyl-2-methylsulfanylbenzene (CID 54254977) is 4-chloro-1-methyl-2-methylsulfanylbenzene.
What is the SMILES notation for 4-chloro-1-methyl-2-methylsulfanylbenzene?
The canonical SMILES for 4-chloro-1-methyl-2-methylsulfanylbenzene is CSc1cc(Cl)ccc1C.
What is the InChIKey of 4-chloro-1-methyl-2-methylsulfanylbenzene?
The InChIKey is QZJQMSZMALQQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClS/c1-6-3-4-7(9)5-8(6)10-2/h3-5H,1-2H3.
What are the key properties of 4-chloro-1-methyl-2-methylsulfanylbenzene?
4-chloro-1-methyl-2-methylsulfanylbenzene has a molecular weight of 172.68 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-2-methylsulfanylbenzene is sourced from PubChem (CID 54254977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).