200,000+ products from a single source!
sales@angenechem.com
87868-51-7 | 3(2H)-Benzothiazolebutanesulfonic acid, 2-(methylthio)-
CAS No: 87868-51-7 Catalog No: AG004EDW MDL No:
Product Description
Catalog Number:
AG004EDW
Chemical Name:
3(2H)-Benzothiazolebutanesulfonic acid, 2-(methylthio)-
CAS Number:
87868-51-7
Molecular Formula:
C12H17NO3S3
Molecular Weight:
319.4633
IUPAC Name:
4-(2-methylsulfanyl-2H-1,3-benzothiazol-3-yl)butane-1-sulfonic acid
InChI:
InChI=1S/C12H17NO3S3/c1-17-12-13(8-4-5-9-19(14,15)16)10-6-2-3-7-11(10)18-12/h2-3,6-7,12H,4-5,8-9H2,1H3,(H,14,15,16)
InChI Key:
LKXJYTTUKCZTHF-UHFFFAOYSA-N
SMILES:
CSC1Sc2c(N1CCCCS(=O)(=O)O)cccc2
Properties
Complexity:
382
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
319.037g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
319.452g/mol
Monoisotopic Mass:
319.037g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
117A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
Related Products
Featured Products
© 2019 Angene International Limited. All rights Reserved.