4-methoxy-3,5-dimethylbenzenethiol

C9H12OS — CID 2758578

IUPAC4-methoxy-3,5-dimethylbenzenethiol
SMILESCOc1c(C)cc(S)cc1C
InChIInChI=1S/C9H12OS/c1-6-4-8(11)5-7(2)9(6)10-3/h4-5,11H,1-3H3
InChIKeyQBWMTSFFLQROAE-UHFFFAOYSA-N
MW168.26 g/mol
LogP2.60
Rot. Bonds1

About 4-methoxy-3,5-dimethylbenzenethiol

4-methoxy-3,5-dimethylbenzenethiol (PubChem CID 2758578) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is 4-methoxy-3,5-dimethylbenzenethiol.

Molecular Properties

Compound Name4-methoxy-3,5-dimethylbenzenethiol
PubChem CID2758578
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name4-methoxy-3,5-dimethylbenzenethiol
SMILESCOc1c(C)cc(S)cc1C
InChIInChI=1S/C9H12OS/c1-6-4-8(11)5-7(2)9(6)10-3/h4-5,11H,1-3H3
InChIKeyQBWMTSFFLQROAE-UHFFFAOYSA-N
XLogP2.60
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.60
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

2,4-Dimethylanisole
CID 81221
2,6-Dimethylanisole
CID 66088
Benzene, 2-methoxy-1,3,5-trimethyl-
CID 77648
4-Methoxy-3-methylbenzenesulfonamide
CID 847787
1-Methoxy-2-methyl-4-(methylthio)benzene
CID 592820
4-Methoxy-2-methylbenzenethiol
CID 2759596
4-Methoxy-3-methylbenzene-1-sulfonyl chloride
CID 15915317
3-Ethyl-4-methoxybenzene-1-sulfonyl chloride
CID 15915323
4-Methoxy-3,5-dimethylbenzenesulfonamide
CID 18962059
2,3-Dihydro-1-benzofuran-5-thiol
CID 21618508
4-Methoxy-3,5-dimethylbenzene-1-sulfonyl chloride
CID 22482321
4-Methoxy-3-(propan-2-yl)benzene-1-sulfonyl chloride
CID 22712084

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3,5-dimethylbenzenethiol?
The IUPAC name of 4-methoxy-3,5-dimethylbenzenethiol (CID 2758578) is 4-methoxy-3,5-dimethylbenzenethiol.
What is the SMILES notation for 4-methoxy-3,5-dimethylbenzenethiol?
The canonical SMILES for 4-methoxy-3,5-dimethylbenzenethiol is COc1c(C)cc(S)cc1C.
What is the InChIKey of 4-methoxy-3,5-dimethylbenzenethiol?
The InChIKey is QBWMTSFFLQROAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c1-6-4-8(11)5-7(2)9(6)10-3/h4-5,11H,1-3H3.
What are the key properties of 4-methoxy-3,5-dimethylbenzenethiol?
4-methoxy-3,5-dimethylbenzenethiol has a molecular weight of 168.26 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3,5-dimethylbenzenethiol is sourced from PubChem (CID 2758578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).