Isothiazole

CAT: 1299-RG-A262714-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RG-A262714-01Size:10 mg

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CAS Number

288-16-4

Synonyms

Isothiazole

Molecular Formula

C3H3NS

Molecular Weight

85.12

Product Name Synonym

Isothiazole

Chemical Information

Isothiazole

Isothiazole is a mancude organic heteromonocyclic parent, a monocyclic heteroarene and a member of 1,2-thiazoles.

CAS Number	288-16-4
PubChem CID	67515
IUPAC Name	1,2-thiazole
Molecular Formula	C3H3NS
Molecular Weight	85.13
XLogP	1
Topological Polar Surface Area	41.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Heavy Atom Count	5
Formal Charge	0
Complexity	30

SMILES

C1=CSN=C1

InChI

InChI=1S/C3H3NS/c1-2-4-5-3-1/h1-3H

InChIKey

ZLTPDFXIESTBQG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 288-16-4

CID: 67515

Formula: C3H3NS

MW: 85.13

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	85.13
XLogP3	1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	84.99862027
Monoisotopic Mass	84.99862027
Topological Polar Surface Area	41.1 Å²
Heavy Atom Count	5
Formal Charge	0
Complexity	30.1
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
RG-A261997-01	Isothiazol-5-Ylmethanol

Catalog	Name
TN9666-01	Isothiazole
BAA45217-01	Isothiazole-3-carbonitrile
OR1004791-01	Isothiazole-3-carboxamide
FI146937-01	Isothiazole-3-carboxylicacid
sc-269279	Isothiazole-5-carbaldehyde
sc-267698	4-Nitro-isothiazole
sc-267648	4-Methyl-isothiazole
OR346143	3-Methyl-isothiazole
OR18559	Isothiazole-5-carboxaldehyde
OR1006617-01	Isothiazole-4-carbonitrile