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

C12H14ClNOS — CID 114844566

IUPAC5-chloro-2-(2-methylthiomorpholin-4-yl)benzaldehyde
SMILESCC1CN(c2ccc(Cl)cc2C=O)CCS1
InChIInChI=1S/C12H14ClNOS/c1-9-7-14(4-5-16-9)12-3-2-11(13)6-10(12)8-15/h2-3,6,8-9H,4-5,7H2,1H3
InChIKeyBQIDJVABOXICEQ-UHFFFAOYSA-N
MW255.77 g/mol
LogP3.09
Rot. Bonds2

About 5-chloro-2-(2-methylthiomorpholin-4-yl)benzaldehyde

5-chloro-2-(2-methylthiomorpholin-4-yl)benzaldehyde (PubChem CID 114844566) has the molecular formula C12H14ClNOS and a molecular weight of 255.77 g/mol. Its IUPAC name is 5-chloro-2-(2-methylthiomorpholin-4-yl)benzaldehyde.

Molecular Properties

Compound Name5-chloro-2-(2-methylthiomorpholin-4-yl)benzaldehyde
PubChem CID114844566
Molecular FormulaC12H14ClNOS
Molecular Weight255.77 g/mol
Exact Mass255.05
IUPAC Name5-chloro-2-(2-methylthiomorpholin-4-yl)benzaldehyde
SMILESCC1CN(c2ccc(Cl)cc2C=O)CCS1
InChIInChI=1S/C12H14ClNOS/c1-9-7-14(4-5-16-9)12-3-2-11(13)6-10(12)8-15/h2-3,6,8-9H,4-5,7H2,1H3
InChIKeyBQIDJVABOXICEQ-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

4-chloro-2-(2-methylthiomorpholin-4-yl)benzaldehyde
CID 114844567
5-chloro-2-(2,3-dimethylpiperidin-1-yl)benzaldehyde
CID 114844232
4-chloro-2-(3,4-dimethylpyrrolidin-1-yl)benzaldehyde
CID 114844419
5-chloro-2-(1-oxo-1,4-thiazinan-4-yl)benzaldehyde
CID 114844105
5-chloro-2-(3,3-dimethylpyrrolidin-1-yl)benzaldehyde
CID 114844443
5-chloro-2-(4-phenylpiperazin-1-yl)benzaldehyde
CID 114843841
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-chlorobenzaldehyde
CID 114844437
5-chloro-2-(4,4-diethylpiperidin-1-yl)benzaldehyde
CID 114844295
4-[2-(bromomethyl)-3-chlorophenyl]-2-methylthiomorpholine
CID 107085169
5-chloro-2-(2-methylazepan-1-yl)benzaldehyde
CID 114844359
5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]benzaldehyde
CID 114844393
5-chloro-2-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzaldehyde
CID 114844191

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-methylthiomorpholin-4-yl)benzaldehyde?
The IUPAC name of 5-chloro-2-(2-methylthiomorpholin-4-yl)benzaldehyde (CID 114844566) is 5-chloro-2-(2-methylthiomorpholin-4-yl)benzaldehyde.
What is the SMILES notation for 5-chloro-2-(2-methylthiomorpholin-4-yl)benzaldehyde?
The canonical SMILES for 5-chloro-2-(2-methylthiomorpholin-4-yl)benzaldehyde is CC1CN(c2ccc(Cl)cc2C=O)CCS1.
What is the InChIKey of 5-chloro-2-(2-methylthiomorpholin-4-yl)benzaldehyde?
The InChIKey is BQIDJVABOXICEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNOS/c1-9-7-14(4-5-16-9)12-3-2-11(13)6-10(12)8-15/h2-3,6,8-9H,4-5,7H2,1H3.
What are the key properties of 5-chloro-2-(2-methylthiomorpholin-4-yl)benzaldehyde?
5-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 5-chloro-2-(2-methylthiomorpholin-4-yl)benzaldehyde is sourced from PubChem (CID 114844566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).