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127894-31-9 | Benzene, (1-hexyn-1-ylthio)-
CAS No: 127894-31-9 Catalog No: AG000XJE MDL No:
Product Description
Catalog Number:
AG000XJE
Chemical Name:
Benzene, (1-hexyn-1-ylthio)-
CAS Number:
127894-31-9
Molecular Formula:
C12H14S
Molecular Weight:
190.3046
IUPAC Name:
hex-1-ynylsulfanylbenzene
InChI:
InChI=1S/C12H14S/c1-2-3-4-8-11-13-12-9-6-5-7-10-12/h5-7,9-10H,2-4H2,1H3
InChI Key:
CXJGUNCBKWWUPM-UHFFFAOYSA-N
SMILES:
CCCCC#CSc1ccccc1
Properties
Complexity:
178
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
190.082g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
190.304g/mol
Monoisotopic Mass:
190.082g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
25.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8
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