[[2-(2-methoxy-3,5-dimethylphenyl)-2-methylpropyl]amino]methanethiol

C14H23NOS — CID 115228572

IUPAC[[2-(2-methoxy-3,5-dimethylphenyl)-2-methylpropyl]amino]methanethiol
SMILESCOc1c(C)cc(C)cc1C(C)(C)CNCS
InChIInChI=1S/C14H23NOS/c1-10-6-11(2)13(16-5)12(7-10)14(3,4)8-15-9-17/h6-7,15,17H,8-9H2,1-5H3
InChIKeyMLJBNECFTKXRRT-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.07
Rot. Bonds5

About [[2-(2-methoxy-3,5-dimethylphenyl)-2-methylpropyl]amino]methanethiol

[[2-(2-methoxy-3,5-dimethylphenyl)-2-methylpropyl]amino]methanethiol (PubChem CID 115228572) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is [[2-(2-methoxy-3,5-dimethylphenyl)-2-methylpropyl]amino]methanethiol.

Molecular Properties

Compound Name[[2-(2-methoxy-3,5-dimethylphenyl)-2-methylpropyl]amino]methanethiol
PubChem CID115228572
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name[[2-(2-methoxy-3,5-dimethylphenyl)-2-methylpropyl]amino]methanethiol
SMILESCOc1c(C)cc(C)cc1C(C)(C)CNCS
InChIInChI=1S/C14H23NOS/c1-10-6-11(2)13(16-5)12(7-10)14(3,4)8-15-9-17/h6-7,15,17H,8-9H2,1-5H3
InChIKeyMLJBNECFTKXRRT-UHFFFAOYSA-N
XLogP3.07
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.07
H-Bond Donors ≤ 52
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'-[2-(2-methoxy-3,5-dimethylphenyl)-2-methylpropyl]propane-1,3-diamine
CID 115197585
N'-[2-(4-methoxy-2,3,5-trimethylphenyl)-2-methylpropyl]methanediamine
CID 115226397
[[2-methyl-2-(2,3,4-trimethylphenyl)propyl]amino]methanethiol
CID 115228629
2-(2-methoxy-3,5-dimethylphenyl)-2-methylpropanoic acid
CID 82286933
ethane;2-methoxy-1,3,5-trimethylbenzene
CID 142174927
3-[[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]amino]propane-1-thiol
CID 115225320
1-N-[(2-methoxy-3,5-dimethylphenyl)methyl]-2-N,2-dimethylpropane-1,2-diamine
CID 115222255
ethyl 2-amino-2-(2-methoxy-3,5-dimethylphenyl)propanoate
CID 5239443
2-(2,4-dimethylphenyl)-N-(methoxymethyl)-2-methylpropan-1-amine
CID 115259147
2-(3-tert-butyl-2-methoxy-5-methylphenyl)-2-methylpropan-1-ol
CID 82297608
N'-[2-(2,5-dimethylphenyl)-2-methylpropyl]-N-methylmethanediamine
CID 115227446
[[2-(2-methoxy-4,6-dimethylphenyl)-2-methylpropyl]amino]methanol
CID 115229682

Frequently Asked Questions

What is the IUPAC name of [[2-(2-methoxy-3,5-dimethylphenyl)-2-methylpropyl]amino]methanethiol?
The IUPAC name of [[2-(2-methoxy-3,5-dimethylphenyl)-2-methylpropyl]amino]methanethiol (CID 115228572) is [[2-(2-methoxy-3,5-dimethylphenyl)-2-methylpropyl]amino]methanethiol.
What is the SMILES notation for [[2-(2-methoxy-3,5-dimethylphenyl)-2-methylpropyl]amino]methanethiol?
The canonical SMILES for [[2-(2-methoxy-3,5-dimethylphenyl)-2-methylpropyl]amino]methanethiol is COc1c(C)cc(C)cc1C(C)(C)CNCS.
What is the InChIKey of [[2-(2-methoxy-3,5-dimethylphenyl)-2-methylpropyl]amino]methanethiol?
The InChIKey is MLJBNECFTKXRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-10-6-11(2)13(16-5)12(7-10)14(3,4)8-15-9-17/h6-7,15,17H,8-9H2,1-5H3.
What are the key properties of [[2-(2-methoxy-3,5-dimethylphenyl)-2-methylpropyl]amino]methanethiol?
[[2-(2-methoxy-3,5-dimethylphenyl)-2-methylpropyl]amino]methanethiol has a molecular weight of 253.41 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(2-methoxy-3,5-dimethylphenyl)-2-methylpropyl]amino]methanethiol is sourced from PubChem (CID 115228572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).