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

C9H16ClNO2S2 — CID 103067902

IUPAC4-[2-(chloromethyl)prop-2-enyl]-3-methylsulfonylthiomorpholine
SMILESC=C(CCl)CN1CCSCC1S(C)(=O)=O
InChIInChI=1S/C9H16ClNO2S2/c1-8(5-10)6-11-3-4-14-7-9(11)15(2,12)13/h9H,1,3-7H2,2H3
InChIKeyDKOQDQWFIJCOGF-UHFFFAOYSA-N
MW269.82 g/mol
LogP1.20
Rot. Bonds4

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

4-[2-(chloromethyl)prop-2-enyl]-3-methylsulfonylthiomorpholine (PubChem CID 103067902) has the molecular formula C9H16ClNO2S2 and a molecular weight of 269.82 g/mol. Its IUPAC name is 4-[2-(chloromethyl)prop-2-enyl]-3-methylsulfonylthiomorpholine.

Molecular Properties

Compound Name4-[2-(chloromethyl)prop-2-enyl]-3-methylsulfonylthiomorpholine
PubChem CID103067902
Molecular FormulaC9H16ClNO2S2
Molecular Weight269.82 g/mol
Exact Mass269.03
IUPAC Name4-[2-(chloromethyl)prop-2-enyl]-3-methylsulfonylthiomorpholine
SMILESC=C(CCl)CN1CCSCC1S(C)(=O)=O
InChIInChI=1S/C9H16ClNO2S2/c1-8(5-10)6-11-3-4-14-7-9(11)15(2,12)13/h9H,1,3-7H2,2H3
InChIKeyDKOQDQWFIJCOGF-UHFFFAOYSA-N
XLogP1.20
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.82
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloromethyl)prop-2-enyl]-3-methylsulfonylthiomorpholine?
The IUPAC name of 4-[2-(chloromethyl)prop-2-enyl]-3-methylsulfonylthiomorpholine (CID 103067902) is 4-[2-(chloromethyl)prop-2-enyl]-3-methylsulfonylthiomorpholine.
What is the SMILES notation for 4-[2-(chloromethyl)prop-2-enyl]-3-methylsulfonylthiomorpholine?
The canonical SMILES for 4-[2-(chloromethyl)prop-2-enyl]-3-methylsulfonylthiomorpholine is C=C(CCl)CN1CCSCC1S(C)(=O)=O.
What is the InChIKey of 4-[2-(chloromethyl)prop-2-enyl]-3-methylsulfonylthiomorpholine?
The InChIKey is DKOQDQWFIJCOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO2S2/c1-8(5-10)6-11-3-4-14-7-9(11)15(2,12)13/h9H,1,3-7H2,2H3.
What are the key properties of 4-[2-(chloromethyl)prop-2-enyl]-3-methylsulfonylthiomorpholine?
4-[2-(chloromethyl)prop-2-enyl]-3-methylsulfonylthiomorpholine has a molecular weight of 269.82 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)prop-2-enyl]-3-methylsulfonylthiomorpholine is sourced from PubChem (CID 103067902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).