4-(methoxymethyl)-2-methylbenzenethiol

C9H12OS — CID 123188864

IUPAC4-(methoxymethyl)-2-methylbenzenethiol
SMILESCOCc1ccc(S)c(C)c1
InChIInChI=1S/C9H12OS/c1-7-5-8(6-10-2)3-4-9(7)11/h3-5,11H,6H2,1-2H3
InChIKeyQHJKARGPFRSUMW-UHFFFAOYSA-N
MW168.26 g/mol
LogP2.43
Rot. Bonds2

About 4-(methoxymethyl)-2-methylbenzenethiol

4-(methoxymethyl)-2-methylbenzenethiol (PubChem CID 123188864) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is 4-(methoxymethyl)-2-methylbenzenethiol.

Molecular Properties

Compound Name4-(methoxymethyl)-2-methylbenzenethiol
PubChem CID123188864
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name4-(methoxymethyl)-2-methylbenzenethiol
SMILESCOCc1ccc(S)c(C)c1
InChIInChI=1S/C9H12OS/c1-7-5-8(6-10-2)3-4-9(7)11/h3-5,11H,6H2,1-2H3
InChIKeyQHJKARGPFRSUMW-UHFFFAOYSA-N
XLogP2.43
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,4-bis(methoxymethyl)-2-methylbenzene
CID 19879640
2-methoxy-4-(methoxymethyl)-1-methylbenzene
CID 91136887
5-(methoxymethyl)-1,2,3-trimethylbenzene
CID 23572077
ethane;6-(methoxymethyl)-1,4-dimethylnaphthalene
CID 144628843
7-(methoxymethyl)-1,2-dimethylnaphthalene
CID 144628840
ethyl 2-(3-methyl-4-sulfanylphenyl)acetate
CID 123806399
4-(methoxymethyl)-2,6-dimethylaniline
CID 13265329
7-(methoxymethyl)-1-methylnaphthalene
CID 122580391
azane;1-(methoxymethyl)-4-methylbenzene
CID 175555359
methane;1-(methoxymethyl)-4-methylbenzene
CID 158294039
1-(methoxymethyl)-4-[[4-(methoxymethyl)phenyl]methoxymethyl]benzene
CID 21396720
[4-(methoxymethyl)-3-methylphenyl]methanamine
CID 88997132

Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)-2-methylbenzenethiol?
The IUPAC name of 4-(methoxymethyl)-2-methylbenzenethiol (CID 123188864) is 4-(methoxymethyl)-2-methylbenzenethiol.
What is the SMILES notation for 4-(methoxymethyl)-2-methylbenzenethiol?
The canonical SMILES for 4-(methoxymethyl)-2-methylbenzenethiol is COCc1ccc(S)c(C)c1.
What is the InChIKey of 4-(methoxymethyl)-2-methylbenzenethiol?
The InChIKey is QHJKARGPFRSUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c1-7-5-8(6-10-2)3-4-9(7)11/h3-5,11H,6H2,1-2H3.
What are the key properties of 4-(methoxymethyl)-2-methylbenzenethiol?
4-(methoxymethyl)-2-methylbenzenethiol has a molecular weight of 168.26 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-2-methylbenzenethiol is sourced from PubChem (CID 123188864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).