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69078-70-2 | Ethanethiol, 2-[(phenylmethyl)thio]-
CAS No: 69078-70-2 Catalog No: AG005LPI MDL No:
Product Description
Catalog Number:
AG005LPI
Chemical Name:
Ethanethiol, 2-[(phenylmethyl)thio]-
CAS Number:
69078-70-2
Molecular Formula:
C9H12S2
Molecular Weight:
184.3216
IUPAC Name:
2-benzylsulfanylethanethiol
InChI:
InChI=1S/C9H12S2/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChI Key:
VZXMYFJZZWWXDO-UHFFFAOYSA-N
SMILES:
SCCSCc1ccccc1
Properties
Complexity:
87.6
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
184.038g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
184.315g/mol
Monoisotopic Mass:
184.038g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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