4-[ (1-Methylethyl) thio]benzenamine

CAT: 0127-OR1099607-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1099607-01Size:250 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

2976-70-7

Purity

95%

Smiles

S (C (C) C) c1ccc (N) cc1

Chemical Information

4-Isopropylthioaniline

CAS Number	2976-70-7
PubChem CID	12505052
IUPAC Name	4-propan-2-ylsulfanylaniline
Molecular Formula	C9H13NS
Molecular Weight	167.27
XLogP	2.6
Topological Polar Surface Area	51.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	11
Formal Charge	0
Complexity	106

SMILES

CC(C)SC1=CC=C(C=C1)N

InChI

InChI=1S/C9H13NS/c1-7(2)11-9-5-3-8(10)4-6-9/h3-7H,10H2,1-2H3

InChIKey

LARPKBYKCBGIEF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2976-70-7

CID: 12505052

Formula: C9H13NS

MW: 167.27

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	167.27
XLogP3	2.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	167.07687059
Monoisotopic Mass	167.07687059
Topological Polar Surface Area	51.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	106
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
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Catalog	Name
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BCA21900-01	2-Ethyl-N- (2-methoxy-1-methylethyl) -6-methyl-benzenamine
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