4,5-dimethoxy-2-propan-2-ylbenzenethiol

C11H16O2S — CID 130436084

IUPAC4,5-dimethoxy-2-propan-2-ylbenzenethiol
SMILESCOc1cc(S)c(C(C)C)cc1OC
InChIInChI=1S/C11H16O2S/c1-7(2)8-5-9(12-3)10(13-4)6-11(8)14/h5-7,14H,1-4H3
InChIKeyZVUXQGSTVMMQQE-UHFFFAOYSA-N
MW212.31 g/mol
LogP3.12
Rot. Bonds3

About 4,5-dimethoxy-2-propan-2-ylbenzenethiol

4,5-dimethoxy-2-propan-2-ylbenzenethiol (PubChem CID 130436084) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is 4,5-dimethoxy-2-propan-2-ylbenzenethiol.

Molecular Properties

Compound Name4,5-dimethoxy-2-propan-2-ylbenzenethiol
PubChem CID130436084
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Name4,5-dimethoxy-2-propan-2-ylbenzenethiol
SMILESCOc1cc(S)c(C(C)C)cc1OC
InChIInChI=1S/C11H16O2S/c1-7(2)8-5-9(12-3)10(13-4)6-11(8)14/h5-7,14H,1-4H3
InChIKeyZVUXQGSTVMMQQE-UHFFFAOYSA-N
XLogP3.12
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 53.12
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-(4,5-dimethoxy-2-propan-2-ylphenyl)ethanol
CID 117322382
1-(disulfanyl)-2,5-dimethoxy-4-propan-2-ylbenzene
CID 134182107
[4-methoxy-2,5-di(propan-2-yl)phenyl]phosphane
CID 167009841
4-methoxy-2-propan-2-ylbenzenethiol
CID 130435899
4,5-dimethoxy-2-methylbenzenethiol
CID 43626828
1,2,4-trimethoxy-5-(1-methoxyethyl)benzene
CID 91567159
(1R)-1-(2,4,5-trimethoxyphenyl)ethanol
CID 163198569
1-(4,5-dimethoxy-2-propan-2-ylphenyl)-2-(methylamino)ethanol
CID 117386619
2-amino-3-(4,5-dimethoxy-2-propan-2-ylphenyl)propanoic acid
CID 117421669
4-methoxy-5-methyl-2-propan-2-ylaniline;hydrochloride
CID 146675441
1-methoxy-2-methyl-5-propan-2-yl-4-propan-2-yloxybenzene
CID 134182068
4-chloro-1,3-dimethoxy-2-methyl-5-propan-2-ylbenzene
CID 167036227

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-propan-2-ylbenzenethiol?
The IUPAC name of 4,5-dimethoxy-2-propan-2-ylbenzenethiol (CID 130436084) is 4,5-dimethoxy-2-propan-2-ylbenzenethiol.
What is the SMILES notation for 4,5-dimethoxy-2-propan-2-ylbenzenethiol?
The canonical SMILES for 4,5-dimethoxy-2-propan-2-ylbenzenethiol is COc1cc(S)c(C(C)C)cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-propan-2-ylbenzenethiol?
The InChIKey is ZVUXQGSTVMMQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S/c1-7(2)8-5-9(12-3)10(13-4)6-11(8)14/h5-7,14H,1-4H3.
What are the key properties of 4,5-dimethoxy-2-propan-2-ylbenzenethiol?
4,5-dimethoxy-2-propan-2-ylbenzenethiol has a molecular weight of 212.31 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-propan-2-ylbenzenethiol is sourced from PubChem (CID 130436084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).