1-methoxy-3-methylsulfinylbenzene

C8H10O2S — CID 13479555

IUPAC1-methoxy-3-methylsulfinylbenzene
SMILESCOc1cccc(S(C)=O)c1
InChIInChI=1S/C8H10O2S/c1-10-7-4-3-5-8(6-7)11(2)9/h3-6H,1-2H3
InChIKeyVTOBHSCIWASWJP-UHFFFAOYSA-N
MW170.23 g/mol
LogP1.43
Rot. Bonds2

About 1-methoxy-3-methylsulfinylbenzene

1-methoxy-3-methylsulfinylbenzene (PubChem CID 13479555) has the molecular formula C8H10O2S and a molecular weight of 170.23 g/mol. Its IUPAC name is 1-methoxy-3-methylsulfinylbenzene.

Molecular Properties

Compound Name1-methoxy-3-methylsulfinylbenzene
PubChem CID13479555
Molecular FormulaC8H10O2S
Molecular Weight170.23 g/mol
Exact Mass170.04
IUPAC Name1-methoxy-3-methylsulfinylbenzene
SMILESCOc1cccc(S(C)=O)c1
InChIInChI=1S/C8H10O2S/c1-10-7-4-3-5-8(6-7)11(2)9/h3-6H,1-2H3
InChIKeyVTOBHSCIWASWJP-UHFFFAOYSA-N
XLogP1.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-methoxy-3-methylsulfinylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-methylsulfinylbenzene?
The IUPAC name of 1-methoxy-3-methylsulfinylbenzene (CID 13479555) is 1-methoxy-3-methylsulfinylbenzene.
What is the SMILES notation for 1-methoxy-3-methylsulfinylbenzene?
The canonical SMILES for 1-methoxy-3-methylsulfinylbenzene is COc1cccc(S(C)=O)c1.
What is the InChIKey of 1-methoxy-3-methylsulfinylbenzene?
The InChIKey is VTOBHSCIWASWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2S/c1-10-7-4-3-5-8(6-7)11(2)9/h3-6H,1-2H3.
What are the key properties of 1-methoxy-3-methylsulfinylbenzene?
1-methoxy-3-methylsulfinylbenzene has a molecular weight of 170.23 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-methylsulfinylbenzene is sourced from PubChem (CID 13479555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).