[4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]oxan-4-yl]methanethiol

C12H25NOS2 — CID 112667555

IUPAC[4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]oxan-4-yl]methanethiol
SMILESCSCC(C)N(C)CC1(CS)CCOCC1
InChIInChI=1S/C12H25NOS2/c1-11(8-16-3)13(2)9-12(10-15)4-6-14-7-5-12/h11,15H,4-10H2,1-3H3
InChIKeyYEVLAGOBOZPFJE-UHFFFAOYSA-N
MW263.47 g/mol
LogP2.40
Rot. Bonds6

About [4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]oxan-4-yl]methanethiol

[4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]oxan-4-yl]methanethiol (PubChem CID 112667555) has the molecular formula C12H25NOS2 and a molecular weight of 263.47 g/mol. Its IUPAC name is [4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]oxan-4-yl]methanethiol.

Molecular Properties

Compound Name[4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]oxan-4-yl]methanethiol
PubChem CID112667555
Molecular FormulaC12H25NOS2
Molecular Weight263.47 g/mol
Exact Mass263.14
IUPAC Name[4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]oxan-4-yl]methanethiol
SMILESCSCC(C)N(C)CC1(CS)CCOCC1
InChIInChI=1S/C12H25NOS2/c1-11(8-16-3)13(2)9-12(10-15)4-6-14-7-5-12/h11,15H,4-10H2,1-3H3
InChIKeyYEVLAGOBOZPFJE-UHFFFAOYSA-N
XLogP2.40
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.47
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]oxan-4-yl]methanethiol with MolForge

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Related Compounds

2-methyl-N-[[3-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]oxolan-3-yl]methyl]propan-2-amine
CID 112664942
2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]propan-1-ol
CID 104554785
[4-[[2-methoxyethyl(propan-2-yl)amino]methyl]oxan-4-yl]methanethiol
CID 82965927
N-methyl-1-methylsulfanyl-N-[[1-[(propan-2-ylamino)methyl]cyclopentyl]methyl]propan-2-amine
CID 112664977
N-methyl-1-methylsulfanyl-N-[[4-(propylaminomethyl)oxan-4-yl]methyl]butan-2-amine
CID 115987456
N-[[1-(ethylaminomethyl)cyclohexyl]methyl]-N-methyl-1-methylsulfanylpropan-2-amine
CID 112665025
3-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]butanenitrile
CID 65004460
[4-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]oxan-4-yl]methanethiol
CID 105418776
N-[[4-(bromomethyl)oxan-4-yl]methyl]-N,3-dimethylbutan-2-amine
CID 65004499
N-[[1-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]cyclohexyl]methyl]cyclopropanamine
CID 112664935
4-carbamothioyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)oxane-4-carboxamide
CID 112659666
N,4-dimethyl-N-[[3-(methylaminomethyl)oxolan-3-yl]methyl]pentan-2-amine
CID 55056496

Frequently Asked Questions

What is the IUPAC name of [4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]oxan-4-yl]methanethiol?
The IUPAC name of [4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]oxan-4-yl]methanethiol (CID 112667555) is [4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]oxan-4-yl]methanethiol.
What is the SMILES notation for [4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]oxan-4-yl]methanethiol?
The canonical SMILES for [4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]oxan-4-yl]methanethiol is CSCC(C)N(C)CC1(CS)CCOCC1.
What is the InChIKey of [4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]oxan-4-yl]methanethiol?
The InChIKey is YEVLAGOBOZPFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS2/c1-11(8-16-3)13(2)9-12(10-15)4-6-14-7-5-12/h11,15H,4-10H2,1-3H3.
What are the key properties of [4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]oxan-4-yl]methanethiol?
[4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]oxan-4-yl]methanethiol has a molecular weight of 263.47 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]oxan-4-yl]methanethiol is sourced from PubChem (CID 112667555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).