1-(3-chloropropylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine

C10H18ClNO3S — CID 114412359

IUPAC1-(3-chloropropylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine
SMILESCOCC1=CCN(S(=O)(=O)CCCCl)CC1
InChIInChI=1S/C10H18ClNO3S/c1-15-9-10-3-6-12(7-4-10)16(13,14)8-2-5-11/h3H,2,4-9H2,1H3
InChIKeyAULUPFOLGVUNMS-UHFFFAOYSA-N
MW267.78 g/mol
LogP1.22
Rot. Bonds6

About 1-(3-chloropropylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine

1-(3-chloropropylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine (PubChem CID 114412359) has the molecular formula C10H18ClNO3S and a molecular weight of 267.78 g/mol. Its IUPAC name is 1-(3-chloropropylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-(3-chloropropylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine
PubChem CID114412359
Molecular FormulaC10H18ClNO3S
Molecular Weight267.78 g/mol
Exact Mass267.07
IUPAC Name1-(3-chloropropylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine
SMILESCOCC1=CCN(S(=O)(=O)CCCCl)CC1
InChIInChI=1S/C10H18ClNO3S/c1-15-9-10-3-6-12(7-4-10)16(13,14)8-2-5-11/h3H,2,4-9H2,1H3
InChIKeyAULUPFOLGVUNMS-UHFFFAOYSA-N
XLogP1.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.78
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(3-chloropropylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-(3-chloropropylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine (CID 114412359) is 1-(3-chloropropylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-(3-chloropropylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-(3-chloropropylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine is COCC1=CCN(S(=O)(=O)CCCCl)CC1.
What is the InChIKey of 1-(3-chloropropylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine?
The InChIKey is AULUPFOLGVUNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNO3S/c1-15-9-10-3-6-12(7-4-10)16(13,14)8-2-5-11/h3H,2,4-9H2,1H3.
What are the key properties of 1-(3-chloropropylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine?
1-(3-chloropropylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine has a molecular weight of 267.78 g/mol, XLogP of 1.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 114412359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).