1,3-dimethyl-2-methylsulfanylbenzene

C9H12S — CID 525338

IUPAC1,3-dimethyl-2-methylsulfanylbenzene
SMILESCSc1c(C)cccc1C
InChIInChI=1S/C9H12S/c1-7-5-4-6-8(2)9(7)10-3/h4-6H,1-3H3
InChIKeyITVXUDPAZIIEKD-UHFFFAOYSA-N
MW152.26 g/mol
LogP3.03
Rot. Bonds1

About 1,3-dimethyl-2-methylsulfanylbenzene

1,3-dimethyl-2-methylsulfanylbenzene (PubChem CID 525338) has the molecular formula C9H12S and a molecular weight of 152.26 g/mol. Its IUPAC name is 1,3-dimethyl-2-methylsulfanylbenzene.

Molecular Properties

Compound Name1,3-dimethyl-2-methylsulfanylbenzene
PubChem CID525338
Molecular FormulaC9H12S
Molecular Weight152.26 g/mol
Exact Mass152.07
IUPAC Name1,3-dimethyl-2-methylsulfanylbenzene
SMILESCSc1c(C)cccc1C
InChIInChI=1S/C9H12S/c1-7-5-4-6-8(2)9(7)10-3/h4-6H,1-3H3
InChIKeyITVXUDPAZIIEKD-UHFFFAOYSA-N
XLogP3.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.26
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-methylsulfanylbenzene?
The IUPAC name of 1,3-dimethyl-2-methylsulfanylbenzene (CID 525338) is 1,3-dimethyl-2-methylsulfanylbenzene.
What is the SMILES notation for 1,3-dimethyl-2-methylsulfanylbenzene?
The canonical SMILES for 1,3-dimethyl-2-methylsulfanylbenzene is CSc1c(C)cccc1C.
What is the InChIKey of 1,3-dimethyl-2-methylsulfanylbenzene?
The InChIKey is ITVXUDPAZIIEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12S/c1-7-5-4-6-8(2)9(7)10-3/h4-6H,1-3H3.
What are the key properties of 1,3-dimethyl-2-methylsulfanylbenzene?
1,3-dimethyl-2-methylsulfanylbenzene has a molecular weight of 152.26 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-methylsulfanylbenzene is sourced from PubChem (CID 525338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).