S-4-Ethynylbenzyl ethanethioate

CAT: 0127-OR1069842-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1069842-01Size:100 mg

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CAS Number

307537-95-7

Purity

97%

Smiles

CC(SCC1=CC=C(C#C)C=C1)=O

Chemical Information

1-[4-(S-Acetylthiomethyl)phenyl]acetylene

CAS Number	307537-95-7
PubChem CID	10702858
IUPAC Name	S-[(4-ethynylphenyl)methyl] ethanethioate
Molecular Formula	C11H10OS
Molecular Weight	190.26
XLogP	2.4
Topological Polar Surface Area	42.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Heavy Atom Count	13
Formal Charge	0
Complexity	217

SMILES

CC(=O)SCC1=CC=C(C=C1)C#C

InChI

InChI=1S/C11H10OS/c1-3-10-4-6-11(7-5-10)8-13-9(2)12/h1,4-7H,8H2,2H3

InChIKey

XEOGHHBZYSIDIG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 307537-95-7

CID: 10702858

Formula: C11H10OS

MW: 190.26

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	190.26
XLogP3	2.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	190.04523611
Monoisotopic Mass	190.04523611
Topological Polar Surface Area	42.4 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	217
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
OR1050314-01	S-4-Cyanobenzyl ethanethioate
OR1006665	S- (4-Iodophenyl) ethanethioate
OR1070136-01	S- (4-Bromophenyl) ethanethioate
OR1076975	S- (4-Ethynylphenyl) ethanethioate
OR1052095-01	S- (4-Bromobutyl) ethanethioate
OR1058010-01	S- (3,4-Dimethoxyphenyl) ethanethioate
OR1046495-01	S- (o-Tolyl) ethanethioate
OR1060393-01	S- (2-Cyanoethyl) ethanethioate
OR1050313-01	S-2-Methylbenzyl ethanethioate
OR76264-01	4- (4-Ethynylbenzyl) morpholine

Catalog	Name
JH239108	S- (4-bromophenyl) ethanethioate
TRC-A236525-250MG	S-(4-Azidobutyl) Ethanethioate
RG-P022526-01	S- (2,4-Dimethylphenyl) Ethanethioate
AR-D07133-01	S-Dodecyl Ethanethioate
AL BW 0807-01	S- (2-aminoethyl) ethanethioate
TRC-P283630-50MG	S-Pent-4-yn-1-yl Ethanethioate
GTR19222450-01	Azido-PEG5-S-methyl ethanethioate
MBS5800068	Azido-PEG9-S-methyl ethanethioate
AR-T01270-01	S-azetidin-3-yl ethanethioate
T207920-01	NHS ester-PEG3-S-methyl ethanethioate