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4498-99-1 | 4-METHYLBENZYL MERCAPTAN
CAS No: 4498-99-1 Catalog No: AG003LRK MDL No:MFCD00039652
Product Description
Catalog Number:
AG003LRK
Chemical Name:
4-METHYLBENZYL MERCAPTAN
CAS Number:
4498-99-1
Molecular Formula:
C8H10S
Molecular Weight:
138.2300
MDL Number:
MFCD00039652
IUPAC Name:
(4-methylphenyl)methanethiol
InChI:
InChI=1S/C8H10S/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3
InChI Key:
AGFYZLVFPSGUIX-UHFFFAOYSA-N
SMILES:
SCc1ccc(cc1)C
EC Number:
224-796-6
NSC Number:
79870
Properties
Complexity:
72.6
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
138.05g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
138.228g/mol
Monoisotopic Mass:
138.05g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
Literature
| Title | Journal |
|---|---|
| S-benzylisothiourea derivatives as small-molecule inhibitors of indoleamine-2,3-dioxygenase. | Bioorganic & medicinal chemistry letters 20100901 |
| N-[(E)-2-Chloro-benzyl-idene]-3-(4-methyl-benzyl-sulfan-yl)-5-(3,4,5-trimethoxy-phen-yl)-4H-1,2,4-triazol-4-amine. | Acta crystallographica. Section E, Structure reports online 20090401 |
| Thiourea toxicity in mouse C3H/10T1/2 cells expressing human flavin-dependent monooxygenase 3. | Biochemical pharmacology 20020601 |
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