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1000576-47-5 molecular structure
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1-bromo-3-[(cyclopropylmethyl)sulfanyl]benzene

ChemBase ID: 64353
Molecular Formular: C10H11BrS
Molecular Mass: 243.16334
Monoisotopic Mass: 241.97648335
SMILES and InChIs

SMILES:
C1(CC1)CSc1cc(Br)ccc1
Canonical SMILES:
Brc1cccc(c1)SCC1CC1
InChI:
InChI=1S/C10H11BrS/c11-9-2-1-3-10(6-9)12-7-8-4-5-8/h1-3,6,8H,4-5,7H2
InChIKey:
BIDNDPBMKWOGQG-UHFFFAOYSA-N

Cite this record

CBID:64353 http://www.chembase.cn/molecule-64353.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-3-[(cyclopropylmethyl)sulfanyl]benzene
IUPAC Traditional name
1-bromo-3-[(cyclopropylmethyl)sulfanyl]benzene
Synonyms
1-Bromo-3-(cyclopropylmethyl)thiobenzene
CAS Number
1000576-47-5
MDL Number
MFCD09870070
PubChem SID
162030092
PubChem CID
26599254

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
069679 external link Add to cart Please log in.
Data Source Data ID
PubChem 26599254 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.0470147  LogD (pH = 7.4) 4.0470147 
Log P 4.0470147  Molar Refractivity 58.4309 cm3
Polarizability 22.717215 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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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