2-[[methyl(oxan-3-ylmethyl)amino]methyl]prop-2-ene-1-thiol

C11H21NOS — CID 103073181

IUPAC2-[[methyl(oxan-3-ylmethyl)amino]methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN(C)CC1CCCOC1
InChIInChI=1S/C11H21NOS/c1-10(9-14)6-12(2)7-11-4-3-5-13-8-11/h11,14H,1,3-9H2,2H3
InChIKeyZKSJJXXXLYLTHQ-UHFFFAOYSA-N
MW215.36 g/mol
LogP1.83
Rot. Bonds5

About 2-[[methyl(oxan-3-ylmethyl)amino]methyl]prop-2-ene-1-thiol

2-[[methyl(oxan-3-ylmethyl)amino]methyl]prop-2-ene-1-thiol (PubChem CID 103073181) has the molecular formula C11H21NOS and a molecular weight of 215.36 g/mol. Its IUPAC name is 2-[[methyl(oxan-3-ylmethyl)amino]methyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[[methyl(oxan-3-ylmethyl)amino]methyl]prop-2-ene-1-thiol
PubChem CID103073181
Molecular FormulaC11H21NOS
Molecular Weight215.36 g/mol
Exact Mass215.13
IUPAC Name2-[[methyl(oxan-3-ylmethyl)amino]methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN(C)CC1CCCOC1
InChIInChI=1S/C11H21NOS/c1-10(9-14)6-12(2)7-11-4-3-5-13-8-11/h11,14H,1,3-9H2,2H3
InChIKeyZKSJJXXXLYLTHQ-UHFFFAOYSA-N
XLogP1.83
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.36
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[cyclopentylmethyl(methyl)amino]methyl]prop-2-ene-1-thiol
CID 103073172
potassium trifluoro-[3-[methyl(oxan-3-ylmethyl)amino]prop-1-en-2-yl]boranuide
CID 106746083
2-[methyl(oxan-3-ylmethyl)amino]acetamide
CID 63713511
N-methyl-N-(oxan-3-ylmethyl)hydroxylamine
CID 82594564
N,N-dimethyl-1-[(3R)-oxan-3-yl]methanamine
CID 175701227
2-methyl-1-[methyl(oxan-3-ylmethyl)amino]propan-2-ol
CID 63713490
N-ethyl-N'-methyl-N'-(oxan-3-ylmethyl)ethane-1,2-diamine
CID 63727001
3-[[methyl(oxan-3-ylmethyl)amino]methyl]cyclopentan-1-amine
CID 66010095
2-amino-2-methyl-4-[methyl(oxan-3-ylmethyl)amino]butan-1-ol
CID 64791608
2-amino-2-methyl-3-[methyl(oxan-3-ylmethyl)amino]propanoic acid
CID 63712672
2-methyl-1-[methyl(oxan-3-ylmethyl)amino]butan-2-ol
CID 114495650
N'-methyl-N'-(oxan-3-ylmethyl)-N-propylethane-1,2-diamine
CID 63726664

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(oxan-3-ylmethyl)amino]methyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[[methyl(oxan-3-ylmethyl)amino]methyl]prop-2-ene-1-thiol (CID 103073181) is 2-[[methyl(oxan-3-ylmethyl)amino]methyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[[methyl(oxan-3-ylmethyl)amino]methyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[[methyl(oxan-3-ylmethyl)amino]methyl]prop-2-ene-1-thiol is C=C(CS)CN(C)CC1CCCOC1.
What is the InChIKey of 2-[[methyl(oxan-3-ylmethyl)amino]methyl]prop-2-ene-1-thiol?
The InChIKey is ZKSJJXXXLYLTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NOS/c1-10(9-14)6-12(2)7-11-4-3-5-13-8-11/h11,14H,1,3-9H2,2H3.
What are the key properties of 2-[[methyl(oxan-3-ylmethyl)amino]methyl]prop-2-ene-1-thiol?
2-[[methyl(oxan-3-ylmethyl)amino]methyl]prop-2-ene-1-thiol has a molecular weight of 215.36 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(oxan-3-ylmethyl)amino]methyl]prop-2-ene-1-thiol is sourced from PubChem (CID 103073181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).