[2-(chloromethyl)-5-methylmorpholin-4-yl]-(thian-2-yl)methanone

C12H20ClNO2S — CID 81211727

IUPAC[2-(chloromethyl)-5-methylmorpholin-4-yl]-(thian-2-yl)methanone
SMILESCC1COC(CCl)CN1C(=O)C1CCCCS1
InChIInChI=1S/C12H20ClNO2S/c1-9-8-16-10(6-13)7-14(9)12(15)11-4-2-3-5-17-11/h9-11H,2-8H2,1H3
InChIKeyDQNHLXIFGJGMID-UHFFFAOYSA-N
MW277.82 g/mol
LogP2.13
Rot. Bonds2

About [2-(chloromethyl)-5-methylmorpholin-4-yl]-(thian-2-yl)methanone

[2-(chloromethyl)-5-methylmorpholin-4-yl]-(thian-2-yl)methanone (PubChem CID 81211727) has the molecular formula C12H20ClNO2S and a molecular weight of 277.82 g/mol. Its IUPAC name is [2-(chloromethyl)-5-methylmorpholin-4-yl]-(thian-2-yl)methanone.

Molecular Properties

Compound Name[2-(chloromethyl)-5-methylmorpholin-4-yl]-(thian-2-yl)methanone
PubChem CID81211727
Molecular FormulaC12H20ClNO2S
Molecular Weight277.82 g/mol
Exact Mass277.09
IUPAC Name[2-(chloromethyl)-5-methylmorpholin-4-yl]-(thian-2-yl)methanone
SMILESCC1COC(CCl)CN1C(=O)C1CCCCS1
InChIInChI=1S/C12H20ClNO2S/c1-9-8-16-10(6-13)7-14(9)12(15)11-4-2-3-5-17-11/h9-11H,2-8H2,1H3
InChIKeyDQNHLXIFGJGMID-UHFFFAOYSA-N
XLogP2.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.82
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)-5-methylmorpholin-4-yl]-(thian-2-yl)methanone?
The IUPAC name of [2-(chloromethyl)-5-methylmorpholin-4-yl]-(thian-2-yl)methanone (CID 81211727) is [2-(chloromethyl)-5-methylmorpholin-4-yl]-(thian-2-yl)methanone.
What is the SMILES notation for [2-(chloromethyl)-5-methylmorpholin-4-yl]-(thian-2-yl)methanone?
The canonical SMILES for [2-(chloromethyl)-5-methylmorpholin-4-yl]-(thian-2-yl)methanone is CC1COC(CCl)CN1C(=O)C1CCCCS1.
What is the InChIKey of [2-(chloromethyl)-5-methylmorpholin-4-yl]-(thian-2-yl)methanone?
The InChIKey is DQNHLXIFGJGMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNO2S/c1-9-8-16-10(6-13)7-14(9)12(15)11-4-2-3-5-17-11/h9-11H,2-8H2,1H3.
What are the key properties of [2-(chloromethyl)-5-methylmorpholin-4-yl]-(thian-2-yl)methanone?
[2-(chloromethyl)-5-methylmorpholin-4-yl]-(thian-2-yl)methanone has a molecular weight of 277.82 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)-5-methylmorpholin-4-yl]-(thian-2-yl)methanone is sourced from PubChem (CID 81211727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).