ethylbenzene;methylsulfanylmethane;toluene

C17H24S — CID 91366881

IUPACethylbenzene;methylsulfanylmethane;toluene
SMILESCCc1ccccc1.CSC.Cc1ccccc1
InChIInChI=1S/C8H10.C7H8.C2H6S/c1-2-8-6-4-3-5-7-8;1-7-5-3-2-4-6-7;1-3-2/h3-7H,2H2,1H3;2-6H,1H3;1-2H3
InChIKeyLWKKQWPMWDBOLT-UHFFFAOYSA-N
MW260.45 g/mol
LogP5.22
Rot. Bonds1

About ethylbenzene;methylsulfanylmethane;toluene

ethylbenzene;methylsulfanylmethane;toluene (PubChem CID 91366881) has the molecular formula C17H24S and a molecular weight of 260.45 g/mol. Its IUPAC name is ethylbenzene;methylsulfanylmethane;toluene.

Molecular Properties

Compound Nameethylbenzene;methylsulfanylmethane;toluene
PubChem CID91366881
Molecular FormulaC17H24S
Molecular Weight260.45 g/mol
Exact Mass260.16
IUPAC Nameethylbenzene;methylsulfanylmethane;toluene
SMILESCCc1ccccc1.CSC.Cc1ccccc1
InChIInChI=1S/C8H10.C7H8.C2H6S/c1-2-8-6-4-3-5-7-8;1-7-5-3-2-4-6-7;1-3-2/h3-7H,2H2,1H3;2-6H,1H3;1-2H3
InChIKeyLWKKQWPMWDBOLT-UHFFFAOYSA-N
XLogP5.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.45
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethylbenzene;methylsulfanylmethane;toluene?
The IUPAC name of ethylbenzene;methylsulfanylmethane;toluene (CID 91366881) is ethylbenzene;methylsulfanylmethane;toluene.
What is the SMILES notation for ethylbenzene;methylsulfanylmethane;toluene?
The canonical SMILES for ethylbenzene;methylsulfanylmethane;toluene is CCc1ccccc1.CSC.Cc1ccccc1.
What is the InChIKey of ethylbenzene;methylsulfanylmethane;toluene?
The InChIKey is LWKKQWPMWDBOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.C7H8.C2H6S/c1-2-8-6-4-3-5-7-8;1-7-5-3-2-4-6-7;1-3-2/h3-7H,2H2,1H3;2-6H,1H3;1-2H3.
What are the key properties of ethylbenzene;methylsulfanylmethane;toluene?
ethylbenzene;methylsulfanylmethane;toluene has a molecular weight of 260.45 g/mol, XLogP of 5.22, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethylbenzene;methylsulfanylmethane;toluene is sourced from PubChem (CID 91366881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).