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124499-23-6 molecular structure
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[(3,4-dihydro-2H-1-benzopyran-3-yl)amino]thiol

ChemBase ID: 812934
Molecular Formular: C9H11NOS
Molecular Mass: 181.25474
Monoisotopic Mass: 181.05613498
SMILES and InChIs

SMILES:
N(C1COc2ccccc2C1)S
Canonical SMILES:
SNC1COc2c(C1)cccc2
InChI:
InChI=1S/C9H11NOS/c12-10-8-5-7-3-1-2-4-9(7)11-6-8/h1-4,8,10,12H,5-6H2
InChIKey:
FFOALSVOUZQBDD-UHFFFAOYSA-N

Cite this record

CBID:812934 http://www.chembase.cn/molecule-812934.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(3,4-dihydro-2H-1-benzopyran-3-yl)amino]thiol
IUPAC Traditional name
3,4-dihydro-2H-1-benzopyran-3-ylaminothiol
Synonyms
THIOCHROMAN-3-YLAMINE
CAS Number
124499-23-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O33713 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O33713 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Log P 1.9724659  Molar Refractivity 59.6994 cm3
Polarizability 20.292433 Å3 Polar Surface Area 21.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 10.468493  H Acceptors
H Donor LogD (pH = 5.5) 1.8574473 
LogD (pH = 7.4) 1.9704063 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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