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590-42-1 molecular structure
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2-isothiocyanato-2-methylpropane

ChemBase ID: 260846
Molecular Formular: C5H9NS
Molecular Mass: 115.19666
Monoisotopic Mass: 115.04557029
SMILES and InChIs

SMILES:
C(=NC(C)(C)C)=S
Canonical SMILES:
S=C=NC(C)(C)C
InChI:
InChI=1S/C5H9NS/c1-5(2,3)6-4-7/h1-3H3
InChIKey:
ZFWFRTVIIMTOLY-UHFFFAOYSA-N

Cite this record

CBID:260846 http://www.chembase.cn/molecule-260846.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-isothiocyanato-2-methylpropane
IUPAC Traditional name
2-isothiocyanato-2-methylpropane
Synonyms
2-isothiocyanato-2-methylpropane
CAS Number
590-42-1
MDL Number
MFCD00004816
PubChem SID
164316756
PubChem CID
11544

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-49543 external link Add to cart Please log in.
Data Source Data ID
PubChem 11544 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1236098  LogD (pH = 7.4) 2.1236098 
Log P 2.1236098  Molar Refractivity 35.1347 cm3
Polarizability 13.834396 Å3 Polar Surface Area 12.36 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
11 - 12°C expand Show data source
Hydrophobicity(logP)
2.403 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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