Thioacetanilide

CAT: 0127-OR53074-03Size: 25 gDry Ice: NoHazardous: No

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CAT#:0127-OR53074-03Size:25 g

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

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CAS Number

637-53-6

MDL Number

MFCD00004942

Purity

98%

Smiles

CC(=S)Nc1ccccc1

Chemical Information

N-Phenylethanethioamide

structure given in first source

CAS Number	637-53-6
PubChem CID	820777
IUPAC Name	N-phenylethanethioamide
Molecular Formula	C8H9NS
Molecular Weight	151.23
XLogP	1.7
Topological Polar Surface Area	44.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Heavy Atom Count	10
Formal Charge	0
Complexity	116

SMILES

CC(=S)NC1=CC=CC=C1

InChI

InChI=1S/C8H9NS/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)

InChIKey

MWCGLTCRJJFXKR-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 637-53-6

CID: 820777

Formula: C8H9NS

MW: 151.23

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	151.23
XLogP3	1.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	151.04557046
Monoisotopic Mass	151.04557046
Topological Polar Surface Area	44.1 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	116
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