4-[2-(chloromethyl)prop-2-enyl]-3-methylthiomorpholine

C₉H₁₆ClNS — CID 103067875

About 4-[2-(chloromethyl)prop-2-enyl]-3-methylthiomorpholine

4-[2-(chloromethyl)prop-2-enyl]-3-methylthiomorpholine (PubChem CID 103067875) has the molecular formula C₉H₁₆ClNS and a molecular weight of 205.75 g/mol. Its IUPAC name is 4-[2-(chloromethyl)prop-2-enyl]-3-methylthiomorpholine.

Molecular Properties

• Compound Name: 4-[2-(chloromethyl)prop-2-enyl]-3-methylthiomorpholine
• PubChem CID: 103067875
• Molecular Formula: C₉H₁₆ClNS
• Molecular Weight: 205.75 g/mol
• Exact Mass: 205.07
• IUPAC Name: 4-[2-(chloromethyl)prop-2-enyl]-3-methylthiomorpholine
• SMILES: C=C(CCl)CN1CCSCC1C
• InChI: InChI=1S/C9H16ClNS/c1-8(5-10)6-11-3-4-12-7-9(11)2/h9H,1,3-7H2,2H3
• InChIKey: BKYILTVSPJJROG-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	205.75
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloromethyl)prop-2-enyl]-3-methylthiomorpholine?

The IUPAC name of 4-[2-(chloromethyl)prop-2-enyl]-3-methylthiomorpholine (CID 103067875) is 4-[2-(chloromethyl)prop-2-enyl]-3-methylthiomorpholine.

What is the SMILES notation for 4-[2-(chloromethyl)prop-2-enyl]-3-methylthiomorpholine?

The canonical SMILES for 4-[2-(chloromethyl)prop-2-enyl]-3-methylthiomorpholine is C=C(CCl)CN1CCSCC1C.

What is the InChIKey of 4-[2-(chloromethyl)prop-2-enyl]-3-methylthiomorpholine?

The InChIKey is BKYILTVSPJJROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNS/c1-8(5-10)6-11-3-4-12-7-9(11)2/h9H,1,3-7H2,2H3.

What are the key properties of 4-[2-(chloromethyl)prop-2-enyl]-3-methylthiomorpholine?

4-[2-(chloromethyl)prop-2-enyl]-3-methylthiomorpholine has a molecular weight of 205.75 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(chloromethyl)prop-2-enyl]-3-methylthiomorpholine is sourced from PubChem (CID 103067875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 103067875 — identifiers, structure, computed properties (public domain)

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