(2-methoxy-N,4,5-trimethylanilino)methanethiol

C11H17NOS — CID 115227745

IUPAC(2-methoxy-N,4,5-trimethylanilino)methanethiol
SMILESCOc1cc(C)c(C)cc1N(C)CS
InChIInChI=1S/C11H17NOS/c1-8-5-10(12(3)7-14)11(13-4)6-9(8)2/h5-6,14H,7H2,1-4H3
InChIKeyVYWZIVJNJCMAJO-UHFFFAOYSA-N
MW211.33 g/mol
LogP2.64
Rot. Bonds3

About (2-methoxy-N,4,5-trimethylanilino)methanethiol

(2-methoxy-N,4,5-trimethylanilino)methanethiol (PubChem CID 115227745) has the molecular formula C11H17NOS and a molecular weight of 211.33 g/mol. Its IUPAC name is (2-methoxy-N,4,5-trimethylanilino)methanethiol.

Molecular Properties

Compound Name(2-methoxy-N,4,5-trimethylanilino)methanethiol
PubChem CID115227745
Molecular FormulaC11H17NOS
Molecular Weight211.33 g/mol
Exact Mass211.10
IUPAC Name(2-methoxy-N,4,5-trimethylanilino)methanethiol
SMILESCOc1cc(C)c(C)cc1N(C)CS
InChIInChI=1S/C11H17NOS/c1-8-5-10(12(3)7-14)11(13-4)6-9(8)2/h5-6,14H,7H2,1-4H3
InChIKeyVYWZIVJNJCMAJO-UHFFFAOYSA-N
XLogP2.64
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(bromomethyl)-2-methoxy-N,4,5-trimethylaniline
CID 115261698
2-methoxy-N,N,4,5-tetramethylaniline
CID 117043608
3-(2-methoxy-N,4,5-trimethylanilino)propane-1,2-diol
CID 115121985
2-(4,5-dimethoxy-N,2-dimethylanilino)ethanethiol
CID 115223827
N-(2-methoxy-4,5-dimethylphenyl)-N-methylacetamide
CID 115190996
N-(2-chloroethyl)-2,5-dimethoxy-N,4-dimethylaniline
CID 115214731
[(2-methoxy-4,5-dimethylphenyl)methyl-methylamino]methanethiol
CID 115228065
2-[(2-methoxy-N,4,5-trimethylanilino)methyl]butanenitrile
CID 115253639
2-methoxy-N,4,5-trimethyl-N-[[1-(methylaminomethyl)cyclopropyl]methyl]aniline
CID 115244616
4-(2,5-dimethoxy-N,4-dimethylanilino)butan-2-one
CID 115235537
4-(2,5-dimethoxy-N,4-dimethylanilino)butan-1-ol
CID 115217502
2-(4-methoxy-N,2,5-trimethylanilino)ethanol
CID 115216098

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-N,4,5-trimethylanilino)methanethiol?
The IUPAC name of (2-methoxy-N,4,5-trimethylanilino)methanethiol (CID 115227745) is (2-methoxy-N,4,5-trimethylanilino)methanethiol.
What is the SMILES notation for (2-methoxy-N,4,5-trimethylanilino)methanethiol?
The canonical SMILES for (2-methoxy-N,4,5-trimethylanilino)methanethiol is COc1cc(C)c(C)cc1N(C)CS.
What is the InChIKey of (2-methoxy-N,4,5-trimethylanilino)methanethiol?
The InChIKey is VYWZIVJNJCMAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NOS/c1-8-5-10(12(3)7-14)11(13-4)6-9(8)2/h5-6,14H,7H2,1-4H3.
What are the key properties of (2-methoxy-N,4,5-trimethylanilino)methanethiol?
(2-methoxy-N,4,5-trimethylanilino)methanethiol has a molecular weight of 211.33 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-N,4,5-trimethylanilino)methanethiol is sourced from PubChem (CID 115227745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).