(4-Bromophenyl) (2,2-diethoxyethyl) sulfane

CAT: 0127-OR1045247-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1045247-01Size:100 mg

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CAS Number

96804-05-6

MDL Number

MFCD09955275

Purity

95%

Smiles

CCOC(OCC)CSC1=CC=C(Br)C=C1

Chemical Information

(4-Bromophenyl)(2,2-diethoxyethyl)sulfane

CAS Number	96804-05-6
PubChem CID	11833671
IUPAC Name	1-bromo-4-(2,2-diethoxyethylsulfanyl)benzene
Molecular Formula	C12H17BrO2S
Molecular Weight	305.23
XLogP	3.7
Topological Polar Surface Area	43.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Heavy Atom Count	16
Formal Charge	0
Complexity	166

SMILES

CCOC(CSC1=CC=C(C=C1)Br)OCC

InChI

InChI=1S/C12H17BrO2S/c1-3-14-12(15-4-2)9-16-11-7-5-10(13)6-8-11/h5-8,12H,3-4,9H2,1-2H3

InChIKey

PJKXVSLKUBXRSV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 96804-05-6

CID: 11833671

Formula: C12H17BrO2S

MW: 305.23

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	305.23
XLogP3	3.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Exact Mass	304.01326
Monoisotopic Mass	304.01326
Topological Polar Surface Area	43.8 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	166
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
OR80015-01	(2,2-Diethoxyethyl) (3-methoxyphenyl) sulfane
OR1092155-01	(4-bromophenyl) (2-nitrophenyl) sulfane
OR1097120-01	(4-bromophenyl) (2-chloroethyl) sulfane
OR79398-01	(2-Bromophenyl) (2,4-dimethylphenyl) sulfane
OR1098896-01	(4-bromophenyl) (2-chloro-4-nitrophenyl) sulfane
OR1099516-01	Benzyl (2-bromophenyl) sulfane
OR1099492-01	(2-bromophenyl) (isopropyl) sulfane
OR1096970-01	(2-bromophenyl) (methoxymethyl) sulfane
OR1094959-01	(4-bromophenyl) (cyclopropylmethyl) sulfane
OR1101311-01	(4-bromophenyl) (vinyl) sulfane

Catalog	Name
TRC-B625590-10MG	(2-Bromophenyl)(2,4-dimethylphenyl)sulfane
sc-357535	(2-Bromophenyl) (2,2-difluoroethyl) sulfane
420301-01	(2,4-Dimethylphenyl) (2-nitrophenyl) sulfane
430780-01	(4-Bromo-2-fluorophenyl) (4-methoxybenzyl) sulfane
RG-F122140-01	(4- ((6-Fluoro-2-Methyl-1H-Inden-3-Yl) Methyl) Phenyl) (Methyl) Sulfane
DAA61659-01	4- (2,2-Diethoxyethyl) morpholine
PLD04276-01	4- (2,2-Diethoxyethyl) oxane
XWC33440-01	4- (2,2-Diethoxyethyl) benzonitrile
UFC04108-01	4- (2,2-Diethoxyethyl) aniline
AKA28263-01	1- (2,2-Diethoxyethyl) -4-phenylpiperazine