2-chloro-1-(2-methylthiomorpholin-4-yl)propan-1-one

C8H14ClNOS — CID 115879882

IUPAC2-chloro-1-(2-methylthiomorpholin-4-yl)propan-1-one
SMILESCC1CN(C(=O)C(C)Cl)CCS1
InChIInChI=1S/C8H14ClNOS/c1-6-5-10(3-4-12-6)8(11)7(2)9/h6-7H,3-5H2,1-2H3
InChIKeyJOHIOGOMBJUKIH-UHFFFAOYSA-N
MW207.73 g/mol
LogP1.58
Rot. Bonds1

About 2-chloro-1-(2-methylthiomorpholin-4-yl)propan-1-one

2-chloro-1-(2-methylthiomorpholin-4-yl)propan-1-one (PubChem CID 115879882) has the molecular formula C8H14ClNOS and a molecular weight of 207.73 g/mol. Its IUPAC name is 2-chloro-1-(2-methylthiomorpholin-4-yl)propan-1-one.

Molecular Properties

Compound Name2-chloro-1-(2-methylthiomorpholin-4-yl)propan-1-one
PubChem CID115879882
Molecular FormulaC8H14ClNOS
Molecular Weight207.73 g/mol
Exact Mass207.05
IUPAC Name2-chloro-1-(2-methylthiomorpholin-4-yl)propan-1-one
SMILESCC1CN(C(=O)C(C)Cl)CCS1
InChIInChI=1S/C8H14ClNOS/c1-6-5-10(3-4-12-6)8(11)7(2)9/h6-7H,3-5H2,1-2H3
InChIKeyJOHIOGOMBJUKIH-UHFFFAOYSA-N
XLogP1.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.73
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-chloro-1-(2-methylthiomorpholin-4-yl)propan-1-one?
The IUPAC name of 2-chloro-1-(2-methylthiomorpholin-4-yl)propan-1-one (CID 115879882) is 2-chloro-1-(2-methylthiomorpholin-4-yl)propan-1-one.
What is the SMILES notation for 2-chloro-1-(2-methylthiomorpholin-4-yl)propan-1-one?
The canonical SMILES for 2-chloro-1-(2-methylthiomorpholin-4-yl)propan-1-one is CC1CN(C(=O)C(C)Cl)CCS1.
What is the InChIKey of 2-chloro-1-(2-methylthiomorpholin-4-yl)propan-1-one?
The InChIKey is JOHIOGOMBJUKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNOS/c1-6-5-10(3-4-12-6)8(11)7(2)9/h6-7H,3-5H2,1-2H3.
What are the key properties of 2-chloro-1-(2-methylthiomorpholin-4-yl)propan-1-one?
2-chloro-1-(2-methylthiomorpholin-4-yl)propan-1-one has a molecular weight of 207.73 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2-methylthiomorpholin-4-yl)propan-1-one is sourced from PubChem (CID 115879882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).