4,5-dimethoxy-2-methylbenzenethiol

C9H12O2S — CID 43626828

IUPAC4,5-dimethoxy-2-methylbenzenethiol
SMILESCOc1cc(C)c(S)cc1OC
InChIInChI=1S/C9H12O2S/c1-6-4-7(10-2)8(11-3)5-9(6)12/h4-5,12H,1-3H3
InChIKeyHAZVSNQMNFGKEJ-UHFFFAOYSA-N
MW184.26 g/mol
LogP2.30
Rot. Bonds2

About 4,5-dimethoxy-2-methylbenzenethiol

4,5-dimethoxy-2-methylbenzenethiol (PubChem CID 43626828) has the molecular formula C9H12O2S and a molecular weight of 184.26 g/mol. Its IUPAC name is 4,5-dimethoxy-2-methylbenzenethiol.

Molecular Properties

Compound Name4,5-dimethoxy-2-methylbenzenethiol
PubChem CID43626828
Molecular FormulaC9H12O2S
Molecular Weight184.26 g/mol
Exact Mass184.06
IUPAC Name4,5-dimethoxy-2-methylbenzenethiol
SMILESCOc1cc(C)c(S)cc1OC
InChIInChI=1S/C9H12O2S/c1-6-4-7(10-2)8(11-3)5-9(6)12/h4-5,12H,1-3H3
InChIKeyHAZVSNQMNFGKEJ-UHFFFAOYSA-N
XLogP2.30
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4-dimethoxy-2,5-dimethylbenzene;dihydrochloride
CID 172845974
sodium 2,4,5-trimethylbenzenethiol
CID 22351999
amino-(2-methoxy-4,5-dimethylphenyl)methanethiol
CID 116939456
ethane;1-methoxy-2,4,5-trimethylbenzene
CID 143418687
1-isocyano-4,5-dimethoxy-2-methylbenzene
CID 58999561
4,5-dimethoxy-2-propan-2-ylbenzenethiol
CID 130436084
4-bromo-2-methoxy-5-methylbenzenethiol
CID 130137178
2-methoxybenzene-1,4-dithiol
CID 91874397
6-methoxy-3,4-dimethylbenzene-1,2-diamine
CID 151295831
sodium;3,4-dimethoxybenzenethiol;hydride
CID 175319936
(4,5-dimethoxy-2-methylphenyl) thiohypofluorite
CID 144923776
4-(2-methoxy-5-methyl-4-sulfanylanilino)-3-methylpent-4-en-2-one
CID 142838622

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-methylbenzenethiol?
The IUPAC name of 4,5-dimethoxy-2-methylbenzenethiol (CID 43626828) is 4,5-dimethoxy-2-methylbenzenethiol.
What is the SMILES notation for 4,5-dimethoxy-2-methylbenzenethiol?
The canonical SMILES for 4,5-dimethoxy-2-methylbenzenethiol is COc1cc(C)c(S)cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-methylbenzenethiol?
The InChIKey is HAZVSNQMNFGKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S/c1-6-4-7(10-2)8(11-3)5-9(6)12/h4-5,12H,1-3H3.
What are the key properties of 4,5-dimethoxy-2-methylbenzenethiol?
4,5-dimethoxy-2-methylbenzenethiol has a molecular weight of 184.26 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-methylbenzenethiol is sourced from PubChem (CID 43626828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).