4-chloro-2-(2-methylthiomorpholin-4-yl)benzaldehyde

C12H14ClNOS — CID 114844567

IUPAC4-chloro-2-(2-methylthiomorpholin-4-yl)benzaldehyde
SMILESCC1CN(c2cc(Cl)ccc2C=O)CCS1
InChIInChI=1S/C12H14ClNOS/c1-9-7-14(4-5-16-9)12-6-11(13)3-2-10(12)8-15/h2-3,6,8-9H,4-5,7H2,1H3
InChIKeyIYHHKEZLODVERS-UHFFFAOYSA-N
MW255.77 g/mol
LogP3.09
Rot. Bonds2

About 4-chloro-2-(2-methylthiomorpholin-4-yl)benzaldehyde

4-chloro-2-(2-methylthiomorpholin-4-yl)benzaldehyde (PubChem CID 114844567) has the molecular formula C12H14ClNOS and a molecular weight of 255.77 g/mol. Its IUPAC name is 4-chloro-2-(2-methylthiomorpholin-4-yl)benzaldehyde.

Molecular Properties

Compound Name4-chloro-2-(2-methylthiomorpholin-4-yl)benzaldehyde
PubChem CID114844567
Molecular FormulaC12H14ClNOS
Molecular Weight255.77 g/mol
Exact Mass255.05
IUPAC Name4-chloro-2-(2-methylthiomorpholin-4-yl)benzaldehyde
SMILESCC1CN(c2cc(Cl)ccc2C=O)CCS1
InChIInChI=1S/C12H14ClNOS/c1-9-7-14(4-5-16-9)12-6-11(13)3-2-10(12)8-15/h2-3,6,8-9H,4-5,7H2,1H3
InChIKeyIYHHKEZLODVERS-UHFFFAOYSA-N
XLogP3.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.77
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(2-methylthiomorpholin-4-yl)benzaldehyde
CID 114844566
4-chloro-2-(3,4-dimethylpyrrolidin-1-yl)benzaldehyde
CID 114844419
4-chloro-2-(3-hydroxyazetidin-1-yl)benzaldehyde
CID 130906304
4-chloro-2-(3-hydroxypiperidin-1-yl)benzaldehyde
CID 114844067
4-chloro-2-(2,2,6-trimethylmorpholin-4-yl)benzaldehyde
CID 114844209
4-chloro-2-(4-propylpiperazin-1-yl)benzaldehyde
CID 114843885
4-chloro-2-(4-ethoxypiperidin-1-yl)benzaldehyde
CID 114844014
2-(8-azaspiro[4.5]decan-8-yl)-4-chlorobenzaldehyde
CID 114844297
4-chloro-2-(1,4-oxazepan-4-yl)benzaldehyde
CID 114844265
4-chloro-2-(3-hydroxy-3-methylpiperidin-1-yl)benzaldehyde
CID 114844581
4-[2-(bromomethyl)-3-chlorophenyl]-2-methylthiomorpholine
CID 107085169
4-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzaldehyde
CID 114843862

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-methylthiomorpholin-4-yl)benzaldehyde?
The IUPAC name of 4-chloro-2-(2-methylthiomorpholin-4-yl)benzaldehyde (CID 114844567) is 4-chloro-2-(2-methylthiomorpholin-4-yl)benzaldehyde.
What is the SMILES notation for 4-chloro-2-(2-methylthiomorpholin-4-yl)benzaldehyde?
The canonical SMILES for 4-chloro-2-(2-methylthiomorpholin-4-yl)benzaldehyde is CC1CN(c2cc(Cl)ccc2C=O)CCS1.
What is the InChIKey of 4-chloro-2-(2-methylthiomorpholin-4-yl)benzaldehyde?
The InChIKey is IYHHKEZLODVERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNOS/c1-9-7-14(4-5-16-9)12-6-11(13)3-2-10(12)8-15/h2-3,6,8-9H,4-5,7H2,1H3.
What are the key properties of 4-chloro-2-(2-methylthiomorpholin-4-yl)benzaldehyde?
4-chloro-2-(2-methylthiomorpholin-4-yl)benzaldehyde has a molecular weight of 255.77 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-methylthiomorpholin-4-yl)benzaldehyde is sourced from PubChem (CID 114844567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).