((4-fluorophenyl) ethynyl) (methyl) sulfane

CAT: 0127-PC1009617-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-PC1009617-01Size:250 mg

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CAS Number

1242137-80-9

Purity

95%

Smiles

C (#CSC) c1ccc (F) cc1

Chemical Information

((4-Fluorophenyl)ethynyl)(methyl)sulfane

CAS Number	1242137-80-9
PubChem CID	101512777
IUPAC Name	1-fluoro-4-(2-methylsulfanylethynyl)benzene
Molecular Formula	C9H7FS
Molecular Weight	166.22
XLogP	3.1
Topological Polar Surface Area	25.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	11
Formal Charge	0
Complexity	168

SMILES

CSC#CC1=CC=C(C=C1)F

InChI

InChI=1S/C9H7FS/c1-11-7-6-8-2-4-9(10)5-3-8/h2-5H,1H3

InChIKey

WSCNYEDHSCYTTB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1242137-80-9

CID: 101512777

Formula: C9H7FS

MW: 166.22

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	166.22
XLogP3	3.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	166.02524956
Monoisotopic Mass	166.02524956
Topological Polar Surface Area	25.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	168
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
OR1085450-01	((4-methoxyphenyl) ethynyl) (methyl) sulfane
OR1083257-01	((4-bromophenyl) ethynyl) (methyl) sulfane
OR1091775-01	((4-ethylphenyl) ethynyl) (methyl) sulfane
PC1013478-01	(4-ethyl-3-fluorophenyl) (methyl) sulfane
PC1009616-01	Methyl ((4- (trifluoromethyl) phenyl) ethynyl) sulfane
PC1019688-01	(3-cyclopentyl-4-fluorophenyl) (methyl) sulfane
PC1024218	(4-Chloro-2-fluorophenyl) (methyl) sulfane
PC1023497	(4-Chloro-3-fluorophenyl) (methyl) sulfane
PC1025030-01	(4-Ethoxy-2-fluorophenyl) (methyl) sulfane
PC1022810-01	(4- (Benzyloxy) -2-fluorophenyl) (methyl) sulfane

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