1-[2-(chloromethyl)morpholin-4-yl]-3-methylsulfanylpropan-1-one

C9H16ClNO2S — CID 81209771

IUPAC1-[2-(chloromethyl)morpholin-4-yl]-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)N1CCOC(CCl)C1
InChIInChI=1S/C9H16ClNO2S/c1-14-5-2-9(12)11-3-4-13-8(6-10)7-11/h8H,2-7H2,1H3
InChIKeyZPGMSOTVCPAEPJ-UHFFFAOYSA-N
MW237.75 g/mol
LogP1.21
Rot. Bonds4

About 1-[2-(chloromethyl)morpholin-4-yl]-3-methylsulfanylpropan-1-one

1-[2-(chloromethyl)morpholin-4-yl]-3-methylsulfanylpropan-1-one (PubChem CID 81209771) has the molecular formula C9H16ClNO2S and a molecular weight of 237.75 g/mol. Its IUPAC name is 1-[2-(chloromethyl)morpholin-4-yl]-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[2-(chloromethyl)morpholin-4-yl]-3-methylsulfanylpropan-1-one
PubChem CID81209771
Molecular FormulaC9H16ClNO2S
Molecular Weight237.75 g/mol
Exact Mass237.06
IUPAC Name1-[2-(chloromethyl)morpholin-4-yl]-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)N1CCOC(CCl)C1
InChIInChI=1S/C9H16ClNO2S/c1-14-5-2-9(12)11-3-4-13-8(6-10)7-11/h8H,2-7H2,1H3
InChIKeyZPGMSOTVCPAEPJ-UHFFFAOYSA-N
XLogP1.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.75
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-(chloromethyl)morpholin-4-yl]-3-methylsulfanylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)morpholin-4-yl]-3-methylsulfanylpropan-1-one?
The IUPAC name of 1-[2-(chloromethyl)morpholin-4-yl]-3-methylsulfanylpropan-1-one (CID 81209771) is 1-[2-(chloromethyl)morpholin-4-yl]-3-methylsulfanylpropan-1-one.
What is the SMILES notation for 1-[2-(chloromethyl)morpholin-4-yl]-3-methylsulfanylpropan-1-one?
The canonical SMILES for 1-[2-(chloromethyl)morpholin-4-yl]-3-methylsulfanylpropan-1-one is CSCCC(=O)N1CCOC(CCl)C1.
What is the InChIKey of 1-[2-(chloromethyl)morpholin-4-yl]-3-methylsulfanylpropan-1-one?
The InChIKey is ZPGMSOTVCPAEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO2S/c1-14-5-2-9(12)11-3-4-13-8(6-10)7-11/h8H,2-7H2,1H3.
What are the key properties of 1-[2-(chloromethyl)morpholin-4-yl]-3-methylsulfanylpropan-1-one?
1-[2-(chloromethyl)morpholin-4-yl]-3-methylsulfanylpropan-1-one has a molecular weight of 237.75 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)morpholin-4-yl]-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 81209771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).