1-(methoxymethylsulfanyl)-4-methylbenzene

C9H12OS — CID 13199331

IUPAC1-(methoxymethylsulfanyl)-4-methylbenzene
SMILESCOCSc1ccc(C)cc1
InChIInChI=1S/C9H12OS/c1-8-3-5-9(6-4-8)11-7-10-2/h3-6H,7H2,1-2H3
InChIKeyMVMDWLWTRGONBJ-UHFFFAOYSA-N
MW168.26 g/mol
LogP2.69
Rot. Bonds3

About 1-(methoxymethylsulfanyl)-4-methylbenzene

1-(methoxymethylsulfanyl)-4-methylbenzene (PubChem CID 13199331) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is 1-(methoxymethylsulfanyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(methoxymethylsulfanyl)-4-methylbenzene
PubChem CID13199331
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name1-(methoxymethylsulfanyl)-4-methylbenzene
SMILESCOCSc1ccc(C)cc1
InChIInChI=1S/C9H12OS/c1-8-3-5-9(6-4-8)11-7-10-2/h3-6H,7H2,1-2H3
InChIKeyMVMDWLWTRGONBJ-UHFFFAOYSA-N
XLogP2.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(methoxymethylsulfanyl)-4-methylbenzene?
The IUPAC name of 1-(methoxymethylsulfanyl)-4-methylbenzene (CID 13199331) is 1-(methoxymethylsulfanyl)-4-methylbenzene.
What is the SMILES notation for 1-(methoxymethylsulfanyl)-4-methylbenzene?
The canonical SMILES for 1-(methoxymethylsulfanyl)-4-methylbenzene is COCSc1ccc(C)cc1.
What is the InChIKey of 1-(methoxymethylsulfanyl)-4-methylbenzene?
The InChIKey is MVMDWLWTRGONBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c1-8-3-5-9(6-4-8)11-7-10-2/h3-6H,7H2,1-2H3.
What are the key properties of 1-(methoxymethylsulfanyl)-4-methylbenzene?
1-(methoxymethylsulfanyl)-4-methylbenzene has a molecular weight of 168.26 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methoxymethylsulfanyl)-4-methylbenzene is sourced from PubChem (CID 13199331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).