2- ((2-Chlorophenyl) thio) nicotinic acid

CAT: 0127-OR1050978-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1050978-01Size:100 mg

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CAS Number

445218-64-4

MDL Number

MFCD03232638

Purity

95%

Smiles

O=C(C1=CC=CN=C1SC2=CC=CC=C2Cl)O

Chemical Information

2-[(2-Chlorophenyl)sulfanyl]pyridine-3-carboxylic acid

CAS Number	445218-64-4
PubChem CID	2545752
IUPAC Name	2-(2-chlorophenyl)sulfanylpyridine-3-carboxylic acid
Molecular Formula	C12H8ClNO2S
Molecular Weight	265.72
XLogP	3.4
Topological Polar Surface Area	75.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	17
Formal Charge	0
Complexity	277

SMILES

C1=CC=C(C(=C1)SC2=C(C=CC=N2)C(=O)O)Cl

InChI

InChI=1S/C12H8ClNO2S/c13-9-5-1-2-6-10(9)17-11-8(12(15)16)4-3-7-14-11/h1-7H,(H,15,16)

InChIKey

YMCMJFXYOSGRJU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 445218-64-4

CID: 2545752

Formula: C12H8ClNO2S

MW: 265.72

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	265.72
XLogP3	3.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	264.9964274
Monoisotopic Mass	264.9964274
Topological Polar Surface Area	75.5 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	277
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
OR21702	2-[ (4-Chlorophenyl) thio]nicotinic acid
OR25476	2- ({2-[ (4-chlorophenyl) sulphonyl]ethyl}thio) nicotinic acid
OR1057320-01	2- ((2-Carboxyethyl) thio) nicotinic acid
OR470362	5- (2-Chlorophenyl) nicotinic acid
OR21699	2-[ (4-Methylphenyl) thio]nicotinic acid
OR1062448-01	2- ((2-Chlorophenyl) thio) acetic acid
OR72598	2-[ (4-Chlorophenyl) thio]succinic acid
OR96223-01	2- ((4-Chlorophenyl) thio) acetic acid
OR1057736-01	2- ((3-Chlorophenyl) thio) acetic acid
OR1002763-01	2-{[3- (Methoxycarbonyl) benzyl]thio}nicotinic acid

Catalog	Name
sc-340556	2-[ (2-chlorophenyl) thio]nicotinic acid
sc-340848	2-[ (trifluoromethyl) thio]nicotinic acid
sc-340800A	2-[ (difluoromethyl) thio]nicotinic acid
101419-79-8	2- (4-chlorophenyl) nicotinic acid
sc-274751	[ (2-chlorophenyl) thio]acetic acid
sc-340709	2-[ (4-fluorobenzyl) thio]nicotinic acid
sc-274081	2-[ (4-bromophenyl) thio]nicotinic acid
sc-345406A	2-[ (4-bromobenzyl) thio]nicotinic acid
sc-340641	2-[ (3-bromobenzyl) thio]nicotinic acid
GTR19251743-01	2-[ (4-Methylphenyl) thio]nicotinic acid