[methoxymethyl-[(1S)-1-phenylethyl]amino]methanethiol

C11H17NOS — CID 143050505

IUPAC[methoxymethyl-[(1S)-1-phenylethyl]amino]methanethiol
SMILESCOCN(CS)[C@@H](C)c1ccccc1
InChIInChI=1S/C11H17NOS/c1-10(12(9-14)8-13-2)11-6-4-3-5-7-11/h3-7,10,14H,8-9H2,1-2H3/t10-/m0/s1
InChIKeyAGWGASDVTGXYKH-JTQLQIEISA-N
MW211.33 g/mol
LogP2.54
Rot. Bonds5

About [methoxymethyl-[(1S)-1-phenylethyl]amino]methanethiol

[methoxymethyl-[(1S)-1-phenylethyl]amino]methanethiol (PubChem CID 143050505) has the molecular formula C11H17NOS and a molecular weight of 211.33 g/mol. Its IUPAC name is [methoxymethyl-[(1S)-1-phenylethyl]amino]methanethiol.

Molecular Properties

Compound Name[methoxymethyl-[(1S)-1-phenylethyl]amino]methanethiol
PubChem CID143050505
Molecular FormulaC11H17NOS
Molecular Weight211.33 g/mol
Exact Mass211.10
IUPAC Name[methoxymethyl-[(1S)-1-phenylethyl]amino]methanethiol
SMILESCOCN(CS)[C@@H](C)c1ccccc1
InChIInChI=1S/C11H17NOS/c1-10(12(9-14)8-13-2)11-6-4-3-5-7-11/h3-7,10,14H,8-9H2,1-2H3/t10-/m0/s1
InChIKeyAGWGASDVTGXYKH-JTQLQIEISA-N
XLogP2.54
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 52.54
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,N-bis(2-chloroethyl)-1-phenylethanamine;hydrochloride
CID 138396559
N,N-diethyl-1-phenylethanamine;nitroxyl
CID 144554786
(1R)-1-phenyl-N,N-bis[(1R)-1-phenylethyl]ethanamine;(1S)-1-phenyl-N,N-bis[(1S)-1-phenylethyl]ethanamine
CID 139197887
(2R)-N-benzyl-2-bromo-3-methoxy-N-[(1R)-1-phenylethyl]propan-1-amine
CID 101466820
1-[(2-hydroxy-2-methylpropyl)-[(1R)-1-phenylethyl]amino]-2-methylpropan-2-ol
CID 15518749
(1S)-N,N-dimethyl-1-phenylethanamine
CID 2724276
N,N,N',N'-tetrakis(2-methoxyethyl)-1,2-diphenylethane-1,2-diamine
CID 613655
N-ethyl-N-methylsulfanyl-1-phenylethanamine
CID 123514659
(1S)-N,N-dimethyl-1-phenylethanamine;hydrochloride
CID 141121906
1-benzyl-1-[(1S)-1-phenylethyl]hydrazine
CID 101079144
(1,6-dimethoxy-4-phenylhexan-3-yl)benzene
CID 12709498
1-methoxypropan-2-ylbenzene;uranium
CID 145056385

Frequently Asked Questions

What is the IUPAC name of [methoxymethyl-[(1S)-1-phenylethyl]amino]methanethiol?
The IUPAC name of [methoxymethyl-[(1S)-1-phenylethyl]amino]methanethiol (CID 143050505) is [methoxymethyl-[(1S)-1-phenylethyl]amino]methanethiol.
What is the SMILES notation for [methoxymethyl-[(1S)-1-phenylethyl]amino]methanethiol?
The canonical SMILES for [methoxymethyl-[(1S)-1-phenylethyl]amino]methanethiol is COCN(CS)[C@@H](C)c1ccccc1.
What is the InChIKey of [methoxymethyl-[(1S)-1-phenylethyl]amino]methanethiol?
The InChIKey is AGWGASDVTGXYKH-JTQLQIEISA-N. The full InChI is InChI=1S/C11H17NOS/c1-10(12(9-14)8-13-2)11-6-4-3-5-7-11/h3-7,10,14H,8-9H2,1-2H3/t10-/m0/s1.
What are the key properties of [methoxymethyl-[(1S)-1-phenylethyl]amino]methanethiol?
[methoxymethyl-[(1S)-1-phenylethyl]amino]methanethiol has a molecular weight of 211.33 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [methoxymethyl-[(1S)-1-phenylethyl]amino]methanethiol is sourced from PubChem (CID 143050505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).