2-methylsulfanylethylbenzene

C9H12S — CID 548384

IUPAC2-methylsulfanylethylbenzene
SMILESCSCCc1ccccc1
InChIInChI=1S/C9H12S/c1-10-8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyHGRRXPWBICNVPC-UHFFFAOYSA-N
MW152.26 g/mol
LogP2.59
Rot. Bonds3

About 2-methylsulfanylethylbenzene

2-methylsulfanylethylbenzene (PubChem CID 548384) has the molecular formula C9H12S and a molecular weight of 152.26 g/mol. Its IUPAC name is 2-methylsulfanylethylbenzene.

Molecular Properties

Compound Name2-methylsulfanylethylbenzene
PubChem CID548384
Molecular FormulaC9H12S
Molecular Weight152.26 g/mol
Exact Mass152.07
IUPAC Name2-methylsulfanylethylbenzene
SMILESCSCCc1ccccc1
InChIInChI=1S/C9H12S/c1-10-8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyHGRRXPWBICNVPC-UHFFFAOYSA-N
XLogP2.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.26
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylethylbenzene?
The IUPAC name of 2-methylsulfanylethylbenzene (CID 548384) is 2-methylsulfanylethylbenzene.
What is the SMILES notation for 2-methylsulfanylethylbenzene?
The canonical SMILES for 2-methylsulfanylethylbenzene is CSCCc1ccccc1.
What is the InChIKey of 2-methylsulfanylethylbenzene?
The InChIKey is HGRRXPWBICNVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12S/c1-10-8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3.
What are the key properties of 2-methylsulfanylethylbenzene?
2-methylsulfanylethylbenzene has a molecular weight of 152.26 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethylbenzene is sourced from PubChem (CID 548384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).