1,2,3,4,5-pentamethyl-6-methylsulfanylbenzene

C12H18S — CID 2776823

IUPAC1,2,3,4,5-pentamethyl-6-methylsulfanylbenzene
SMILESCSc1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C12H18S/c1-7-8(2)10(4)12(13-6)11(5)9(7)3/h1-6H3
InChIKeyDJMDIUMNWVMVCL-UHFFFAOYSA-N
MW194.34 g/mol
LogP3.95
Rot. Bonds1

About 1,2,3,4,5-pentamethyl-6-methylsulfanylbenzene

1,2,3,4,5-pentamethyl-6-methylsulfanylbenzene (PubChem CID 2776823) has the molecular formula C12H18S and a molecular weight of 194.34 g/mol. Its IUPAC name is 1,2,3,4,5-pentamethyl-6-methylsulfanylbenzene.

Molecular Properties

Compound Name1,2,3,4,5-pentamethyl-6-methylsulfanylbenzene
PubChem CID2776823
Molecular FormulaC12H18S
Molecular Weight194.34 g/mol
Exact Mass194.11
IUPAC Name1,2,3,4,5-pentamethyl-6-methylsulfanylbenzene
SMILESCSc1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C12H18S/c1-7-8(2)10(4)12(13-6)11(5)9(7)3/h1-6H3
InChIKeyDJMDIUMNWVMVCL-UHFFFAOYSA-N
XLogP3.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.34
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentamethyl-6-methylsulfanylbenzene?
The IUPAC name of 1,2,3,4,5-pentamethyl-6-methylsulfanylbenzene (CID 2776823) is 1,2,3,4,5-pentamethyl-6-methylsulfanylbenzene.
What is the SMILES notation for 1,2,3,4,5-pentamethyl-6-methylsulfanylbenzene?
The canonical SMILES for 1,2,3,4,5-pentamethyl-6-methylsulfanylbenzene is CSc1c(C)c(C)c(C)c(C)c1C.
What is the InChIKey of 1,2,3,4,5-pentamethyl-6-methylsulfanylbenzene?
The InChIKey is DJMDIUMNWVMVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18S/c1-7-8(2)10(4)12(13-6)11(5)9(7)3/h1-6H3.
What are the key properties of 1,2,3,4,5-pentamethyl-6-methylsulfanylbenzene?
1,2,3,4,5-pentamethyl-6-methylsulfanylbenzene has a molecular weight of 194.34 g/mol, XLogP of 3.95, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentamethyl-6-methylsulfanylbenzene is sourced from PubChem (CID 2776823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).