5-Fluoro-2-mercaptobenzothiazole

CAT: 0572-TRC-F597005-250MGSize: 250 mgDry Ice: NoHazardous: No

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CAT#:0572-TRC-F597005-250MGSize:250 mg

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CAS Number

155559-81-2

Synonyms

5-Fluoro-2(3H)-benzothiazolethione; 5-Fluoro-1,3-benzothiazole-2-thiol; 5-Fluorobenzothiazole-2-thiol;

Hazard Statement

No Data Available

Purity

>95% (HPLC)

Smiles

Fc1ccc2SC(=S)Nc2c1

Molecular Formula

C7H4FNS2

Molecular Weight

185.24

Shipping Conditions

Room Temperature

Storage Conditions

-20°C

Chemical Information

5-Fluoro-2-mercaptobenzothiazole

CAS Number	155559-81-2
PubChem CID	2774531
IUPAC Name	5-fluoro-3H-1,3-benzothiazole-2-thione
Molecular Formula	C7H4FNS2
Molecular Weight	185.2
XLogP	2.5
Topological Polar Surface Area	69.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Heavy Atom Count	11
Formal Charge	0
Complexity	185

SMILES

C1=CC2=C(C=C1F)NC(=S)S2

InChI

InChI=1S/C7H4FNS2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)

InChIKey

JXMNNMYCHOHEDG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 155559-81-2

CID: 2774531

Formula: C7H4FNS2

MW: 185.2

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	185.2
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	184.97691964
Monoisotopic Mass	184.97691964
Topological Polar Surface Area	69.4 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	185
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

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5-Fluoro-2-mercaptobenzothiazole

Chemical Information

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