S- (2-Bromoethyl) ethanethioate

CAT: 0127-OR1102731-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1102731-01Size:100 mg

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CAS Number

927-70-8

MDL Number

MFCD03005229

Purity

95%

Smiles

CC (SCCBr) =O

Chemical Information

1-[(2-Bromoethyl)sulfanyl]ethan-1-one

CAS Number	927-70-8
PubChem CID	523036
IUPAC Name	S-(2-bromoethyl) ethanethioate
Molecular Formula	C4H7BrOS
Molecular Weight	183.07
XLogP	1.4
Topological Polar Surface Area	42.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	7
Formal Charge	0
Complexity	64

SMILES

CC(=O)SCCBr

InChI

InChI=1S/C4H7BrOS/c1-4(6)7-3-2-5/h2-3H2,1H3

InChIKey

NYHLAZJBJZRGPV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 927-70-8

CID: 523036

Formula: C4H7BrOS

MW: 183.07

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	183.07
XLogP3	1.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	181.94010
Monoisotopic Mass	181.94010
Topological Polar Surface Area	42.4 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	64.7
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
OR1060393-01	S- (2-Cyanoethyl) ethanethioate
OR1050313-01	S-2-Methylbenzyl ethanethioate
OR1050168-01	S-2-Cyanobenzyl ethanethioate
OR1068229-01	S- (2-Aminoethyl) ethanethioate hydrochloride
OR1046495-01	S- (o-Tolyl) ethanethioate
OR1050314-01	S-4-Cyanobenzyl ethanethioate
OR1006665	S- (4-Iodophenyl) ethanethioate
OR1070136-01	S- (4-Bromophenyl) ethanethioate
OR1052095-01	S- (4-Bromobutyl) ethanethioate
OR1040473-01	S- (3-hydroxypropyl) ethanethioate

Catalog	Name
AL BW 0807-01	S- (2-aminoethyl) ethanethioate
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166346	S- ((1- (2,2-Dimethyl-5-oxo-1,3-dioxolan-4-yl) cyclopropyl) methyl) Ethanethioate
TRC-D476430-25MG	S-((1-(2,2-Dimethyl-5-oxo-1,3-dioxolan-4-yl)cyclopropyl)methyl) Ethanethioate
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