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25029-11-2 | Cyclohexane, 1,4-bis(2-isothiocyanatoethyl)-, trans-
CAS No: 25029-11-2 Catalog No: AG002Q7X MDL No:
Product Description
Catalog Number:
AG002Q7X
Chemical Name:
Cyclohexane, 1,4-bis(2-isothiocyanatoethyl)-, trans-
CAS Number:
25029-11-2
Molecular Formula:
C12H18N2S2
Molecular Weight:
254.4147
IUPAC Name:
1,4-bis(2-isothiocyanatoethyl)cyclohexane
InChI:
InChI=1S/C12H18N2S2/c15-9-13-7-5-11-1-2-12(4-3-11)6-8-14-10-16/h11-12H,1-8H2
InChI Key:
GQSJCHSMDBWAQK-UHFFFAOYSA-N
SMILES:
S=C=NCC[C@@H]1CC[C@H](CC1)CCN=C=S
EC Number:
246-576-9
Properties
Complexity:
253
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
254.091g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
254.41g/mol
Monoisotopic Mass:
254.091g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
88.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.1
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