4-(chloromethyl)-N-(2-methylsulfanylethyl)oxan-4-amine

C9H18ClNOS — CID 106299922

IUPAC4-(chloromethyl)-N-(2-methylsulfanylethyl)oxan-4-amine
SMILESCSCCNC1(CCl)CCOCC1
InChIInChI=1S/C9H18ClNOS/c1-13-7-4-11-9(8-10)2-5-12-6-3-9/h11H,2-8H2,1H3
InChIKeyXFNLIUOVUUXIJP-UHFFFAOYSA-N
MW223.77 g/mol
LogP1.73
Rot. Bonds5

About 4-(chloromethyl)-N-(2-methylsulfanylethyl)oxan-4-amine

4-(chloromethyl)-N-(2-methylsulfanylethyl)oxan-4-amine (PubChem CID 106299922) has the molecular formula C9H18ClNOS and a molecular weight of 223.77 g/mol. Its IUPAC name is 4-(chloromethyl)-N-(2-methylsulfanylethyl)oxan-4-amine.

Molecular Properties

Compound Name4-(chloromethyl)-N-(2-methylsulfanylethyl)oxan-4-amine
PubChem CID106299922
Molecular FormulaC9H18ClNOS
Molecular Weight223.77 g/mol
Exact Mass223.08
IUPAC Name4-(chloromethyl)-N-(2-methylsulfanylethyl)oxan-4-amine
SMILESCSCCNC1(CCl)CCOCC1
InChIInChI=1S/C9H18ClNOS/c1-13-7-4-11-9(8-10)2-5-12-6-3-9/h11H,2-8H2,1H3
InChIKeyXFNLIUOVUUXIJP-UHFFFAOYSA-N
XLogP1.73
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.77
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-N-(3-methylsulfanylpropyl)oxan-4-amine
CID 106299611
4-(chloromethyl)-N-heptyloxan-4-amine
CID 106299724
4-(chloromethyl)-N-(2-fluoroethyl)oxan-4-amine
CID 106300011
4-(chloromethyl)-N-[2-(3-methoxypropoxy)ethyl]oxan-4-amine
CID 106299632
4-(chloromethyl)-N-(3-pyrrolidin-1-ylpropyl)oxan-4-amine
CID 106299940
4-(chloromethyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]oxan-4-amine
CID 106299988
N-[4-(chloromethyl)oxan-4-yl]-2-methylsulfanylacetamide
CID 106300644
[1-(2-methylsulfanylethylamino)cyclohexyl]methanol
CID 115909619
1-(chloromethyl)-N-(4-methoxybutyl)cyclopentan-1-amine
CID 104649733
[4-(3-aminopropylamino)oxan-4-yl]methanol
CID 106297046
1-(chloromethyl)-N-decylcyclohexan-1-amine
CID 65024500
N-[4-(chloromethyl)oxan-4-yl]-2,2-dimethylpropanamide
CID 106300401

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-(2-methylsulfanylethyl)oxan-4-amine?
The IUPAC name of 4-(chloromethyl)-N-(2-methylsulfanylethyl)oxan-4-amine (CID 106299922) is 4-(chloromethyl)-N-(2-methylsulfanylethyl)oxan-4-amine.
What is the SMILES notation for 4-(chloromethyl)-N-(2-methylsulfanylethyl)oxan-4-amine?
The canonical SMILES for 4-(chloromethyl)-N-(2-methylsulfanylethyl)oxan-4-amine is CSCCNC1(CCl)CCOCC1.
What is the InChIKey of 4-(chloromethyl)-N-(2-methylsulfanylethyl)oxan-4-amine?
The InChIKey is XFNLIUOVUUXIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNOS/c1-13-7-4-11-9(8-10)2-5-12-6-3-9/h11H,2-8H2,1H3.
What are the key properties of 4-(chloromethyl)-N-(2-methylsulfanylethyl)oxan-4-amine?
4-(chloromethyl)-N-(2-methylsulfanylethyl)oxan-4-amine has a molecular weight of 223.77 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-(2-methylsulfanylethyl)oxan-4-amine is sourced from PubChem (CID 106299922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).