[(5-ethyl-2-methoxyphenyl)methyl-methylamino]methanethiol

C12H19NOS — CID 115228081

IUPAC[(5-ethyl-2-methoxyphenyl)methyl-methylamino]methanethiol
SMILESCCc1ccc(OC)c(CN(C)CS)c1
InChIInChI=1S/C12H19NOS/c1-4-10-5-6-12(14-3)11(7-10)8-13(2)9-15/h5-7,15H,4,8-9H2,1-3H3
InChIKeyUXTODIOBDCQFLB-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.58
Rot. Bonds5

About [(5-ethyl-2-methoxyphenyl)methyl-methylamino]methanethiol

[(5-ethyl-2-methoxyphenyl)methyl-methylamino]methanethiol (PubChem CID 115228081) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is [(5-ethyl-2-methoxyphenyl)methyl-methylamino]methanethiol.

Molecular Properties

Compound Name[(5-ethyl-2-methoxyphenyl)methyl-methylamino]methanethiol
PubChem CID115228081
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name[(5-ethyl-2-methoxyphenyl)methyl-methylamino]methanethiol
SMILESCCc1ccc(OC)c(CN(C)CS)c1
InChIInChI=1S/C12H19NOS/c1-4-10-5-6-12(14-3)11(7-10)8-13(2)9-15/h5-7,15H,4,8-9H2,1-3H3
InChIKeyUXTODIOBDCQFLB-UHFFFAOYSA-N
XLogP2.58
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.58
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'-[(5-ethyl-2-methoxyphenyl)methyl]-N,N'-dimethylmethanediamine
CID 115227004
3-[(5-ethyl-2-methoxyphenyl)methyl-methylamino]propane-1,2-diol
CID 115122202
[(2-methoxy-4,5-dimethylphenyl)methyl-methylamino]methanethiol
CID 115228065
5-[(5-ethyl-2-methoxyphenyl)methyl-methylamino]pentan-2-one
CID 115236595
2-(bromomethyl)-4-ethyl-1-methoxybenzene
CID 116932379
(3-ethyl-4-methoxyphenyl)methanethiol
CID 82125341
N'-[(3-ethyl-4-methoxyphenyl)methyl]-N'-methylethane-1,2-diamine
CID 95445406
[(3-tert-butyl-4-methoxyphenyl)methyl-methylamino]methanethiol
CID 115228051
N-ethyl-N'-[(3-ethyl-4-methoxyphenyl)methyl]-N'-methylethane-1,2-diamine
CID 115205912
2-[(5-ethyl-2-methoxyphenyl)methyl-methylamino]-2-methylpropanoic acid
CID 115128018
2-[2-(5-ethyl-2-methoxyphenyl)ethyl-methylamino]acetonitrile
CID 115131364
2-[(5-ethyl-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 117041938

Frequently Asked Questions

What is the IUPAC name of [(5-ethyl-2-methoxyphenyl)methyl-methylamino]methanethiol?
The IUPAC name of [(5-ethyl-2-methoxyphenyl)methyl-methylamino]methanethiol (CID 115228081) is [(5-ethyl-2-methoxyphenyl)methyl-methylamino]methanethiol.
What is the SMILES notation for [(5-ethyl-2-methoxyphenyl)methyl-methylamino]methanethiol?
The canonical SMILES for [(5-ethyl-2-methoxyphenyl)methyl-methylamino]methanethiol is CCc1ccc(OC)c(CN(C)CS)c1.
What is the InChIKey of [(5-ethyl-2-methoxyphenyl)methyl-methylamino]methanethiol?
The InChIKey is UXTODIOBDCQFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-4-10-5-6-12(14-3)11(7-10)8-13(2)9-15/h5-7,15H,4,8-9H2,1-3H3.
What are the key properties of [(5-ethyl-2-methoxyphenyl)methyl-methylamino]methanethiol?
[(5-ethyl-2-methoxyphenyl)methyl-methylamino]methanethiol has a molecular weight of 225.36 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-ethyl-2-methoxyphenyl)methyl-methylamino]methanethiol is sourced from PubChem (CID 115228081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).