N-(oxan-4-ylmethyl)-2-prop-2-ynylsulfanylethanamine

C11H19NOS — CID 115685727

IUPACN-(oxan-4-ylmethyl)-2-prop-2-ynylsulfanylethanamine
SMILESC#CCSCCNCC1CCOCC1
InChIInChI=1S/C11H19NOS/c1-2-8-14-9-5-12-10-11-3-6-13-7-4-11/h1,11-12H,3-10H2
InChIKeyNZRITMRDSZUULI-UHFFFAOYSA-N
MW213.35 g/mol
LogP1.37
Rot. Bonds6

About N-(oxan-4-ylmethyl)-2-prop-2-ynylsulfanylethanamine

N-(oxan-4-ylmethyl)-2-prop-2-ynylsulfanylethanamine (PubChem CID 115685727) has the molecular formula C11H19NOS and a molecular weight of 213.35 g/mol. Its IUPAC name is N-(oxan-4-ylmethyl)-2-prop-2-ynylsulfanylethanamine.

Molecular Properties

Compound NameN-(oxan-4-ylmethyl)-2-prop-2-ynylsulfanylethanamine
PubChem CID115685727
Molecular FormulaC11H19NOS
Molecular Weight213.35 g/mol
Exact Mass213.12
IUPAC NameN-(oxan-4-ylmethyl)-2-prop-2-ynylsulfanylethanamine
SMILESC#CCSCCNCC1CCOCC1
InChIInChI=1S/C11H19NOS/c1-2-8-14-9-5-12-10-11-3-6-13-7-4-11/h1,11-12H,3-10H2
InChIKeyNZRITMRDSZUULI-UHFFFAOYSA-N
XLogP1.37
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.35
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(oxan-4-yl)-2-(2-prop-2-ynylsulfanylethylamino)acetamide
CID 106428733
N-[(1-methylpiperidin-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 106426061
N-(oxolan-3-ylmethyl)-2-propylsulfanylethanamine
CID 62579243
N-(2-prop-2-ynylsulfanylethyl)oxan-3-amine
CID 115891550
2-methyl-4-(oxan-4-ylmethylamino)butan-2-ol
CID 79355568
N'-(cyclopropylmethyl)-N-prop-2-ynylethane-1,2-diamine
CID 79271656
4-[(2-prop-2-ynylsulfanylethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 106430976
N-(oxolan-3-ylmethyl)-2-(thiophen-3-ylmethylsulfanyl)ethanamine
CID 115887244
N-(cyclopropylmethyl)-2-ethylsulfanylethanamine
CID 62578386
3-methyl-N-(oxan-4-ylmethyl)butan-1-amine
CID 62385670
5-(oxan-4-ylmethylamino)pentan-1-ol
CID 63711155
N-(oxolan-3-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)ethanamine
CID 106495892

Frequently Asked Questions

What is the IUPAC name of N-(oxan-4-ylmethyl)-2-prop-2-ynylsulfanylethanamine?
The IUPAC name of N-(oxan-4-ylmethyl)-2-prop-2-ynylsulfanylethanamine (CID 115685727) is N-(oxan-4-ylmethyl)-2-prop-2-ynylsulfanylethanamine.
What is the SMILES notation for N-(oxan-4-ylmethyl)-2-prop-2-ynylsulfanylethanamine?
The canonical SMILES for N-(oxan-4-ylmethyl)-2-prop-2-ynylsulfanylethanamine is C#CCSCCNCC1CCOCC1.
What is the InChIKey of N-(oxan-4-ylmethyl)-2-prop-2-ynylsulfanylethanamine?
The InChIKey is NZRITMRDSZUULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NOS/c1-2-8-14-9-5-12-10-11-3-6-13-7-4-11/h1,11-12H,3-10H2.
What are the key properties of N-(oxan-4-ylmethyl)-2-prop-2-ynylsulfanylethanamine?
N-(oxan-4-ylmethyl)-2-prop-2-ynylsulfanylethanamine has a molecular weight of 213.35 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-4-ylmethyl)-2-prop-2-ynylsulfanylethanamine is sourced from PubChem (CID 115685727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).