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7269-35-4 molecular structure
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(butylsulfanyl)(phenyl)methanone

ChemBase ID: 109963
Molecular Formular: C11H14OS
Molecular Mass: 194.29326
Monoisotopic Mass: 194.07653607
SMILES and InChIs

SMILES:
CCCCSC(=O)c1ccccc1
Canonical SMILES:
CCCCSC(=O)c1ccccc1
InChI:
InChI=1S/C11H14OS/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
InChIKey:
KXXZPIFZTPWOJJ-UHFFFAOYSA-N

Cite this record

CBID:109963 http://www.chembase.cn/molecule-109963.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(butylsulfanyl)(phenyl)methanone
IUPAC Traditional name
(butylsulfanyl)(phenyl)methanone
Synonyms
n-BUTYL THIOBENZOATE
CAS Number
7269-35-4
PubChem SID
162096413
PubChem CID
12373904

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05213211 external link Add to cart Please log in.
Data Source Data ID
PubChem 12373904 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9514732  LogD (pH = 7.4) 3.9514732 
Log P 3.9514732  Molar Refractivity 58.3018 cm3
Polarizability 22.701868 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05213211 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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