Home > Compound List > Compound details
595597-00-5 molecular structure
click picture or here to close

tert-butyl N-(thian-4-yl)carbamate

ChemBase ID: 65334
Molecular Formular: C10H19NO2S
Molecular Mass: 217.32836
Monoisotopic Mass: 217.11364985
SMILES and InChIs

SMILES:
C1C(CCSC1)NC(=O)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)NC1CCSCC1
InChI:
InChI=1S/C10H19NO2S/c1-10(2,3)13-9(12)11-8-4-6-14-7-5-8/h8H,4-7H2,1-3H3,(H,11,12)
InChIKey:
IRZQBMIZGJSXFN-UHFFFAOYSA-N

Cite this record

CBID:65334 http://www.chembase.cn/molecule-65334.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(thian-4-yl)carbamate
IUPAC Traditional name
tert-butyl N-(thian-4-yl)carbamate
Synonyms
tert-Butyl N-tetrahydrothiopyran-4-ylcarbamate
CAS Number
595597-00-5
MDL Number
MFCD16659876
PubChem SID
162031073
PubChem CID
21088791

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
070670 external link Add to cart Please log in.
Data Source Data ID
PubChem 21088791 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.229828  H Acceptors
H Donor LogD (pH = 5.5) 1.7192987 
LogD (pH = 7.4) 1.7192987  Log P 1.7192987 
Molar Refractivity 59.2449 cm3 Polarizability 23.390322 Å3
Polar Surface Area 38.33 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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle