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414892-27-6 molecular structure
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4-(thiomorpholin-4-ylmethyl)benzoic acid

ChemBase ID: 61698
Molecular Formular: C12H15NO2S
Molecular Mass: 237.318
Monoisotopic Mass: 237.08234973
SMILES and InChIs

SMILES:
C(=O)(c1ccc(CN2CCSCC2)cc1)O
Canonical SMILES:
OC(=O)c1ccc(cc1)CN1CCSCC1
InChI:
InChI=1S/C12H15NO2S/c14-12(15)11-3-1-10(2-4-11)9-13-5-7-16-8-6-13/h1-4H,5-9H2,(H,14,15)
InChIKey:
XCTGGLXVGSAEIA-UHFFFAOYSA-N

Cite this record

CBID:61698 http://www.chembase.cn/molecule-61698.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(thiomorpholin-4-ylmethyl)benzoic acid
IUPAC Traditional name
4-(thiomorpholin-4-ylmethyl)benzoic acid
Synonyms
4-(Thiomorpholin-4-ylmethyl)benzoic acid
CAS Number
414892-27-6
MDL Number
MFCD00976996
PubChem SID
162027439
PubChem CID
40465411

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 40465411 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6191866  H Acceptors
H Donor LogD (pH = 5.5) -0.7881322 
LogD (pH = 7.4) -0.8300635  Log P -0.78628016 
Molar Refractivity 67.217 cm3 Polarizability 25.713587 Å3
Polar Surface Area 40.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
208 - 210 °C expand Show data source
208-210°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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