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13910-11-7 | Benzene, [(3-methylbutyl)thio]-
CAS No: 13910-11-7 Catalog No: AG001AA2 MDL No:
Product Description
Catalog Number:
AG001AA2
Chemical Name:
Benzene, [(3-methylbutyl)thio]-
CAS Number:
13910-11-7
Molecular Formula:
C11H16S
Molecular Weight:
180.3097
IUPAC Name:
3-methylbutylsulfanylbenzene
InChI:
InChI=1S/C11H16S/c1-10(2)8-9-12-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChI Key:
DTADFKNTXRGGOR-UHFFFAOYSA-N
SMILES:
CC(CCSc1ccccc1)C
NSC Number:
138985
Properties
Complexity:
104
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
180.097g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
180.309g/mol
Monoisotopic Mass:
180.097g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
25.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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