5-Bromo-2-methylbenzenethiol

CAT: 0127-OR1093516Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1093516Size:250 mg

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CAS Number

69321-55-7

Purity

95%

Smiles

Sc1c (C) ccc (Br) c1

Chemical Information

5-Bromo-2-methylbenzene-1-thiol

CAS Number	69321-55-7
PubChem CID	19018166
IUPAC Name	5-bromo-2-methylbenzenethiol
Molecular Formula	C7H7BrS
Molecular Weight	203.10
XLogP	3.1
Topological Polar Surface Area	1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Heavy Atom Count	9
Formal Charge	0
Complexity	94

SMILES

CC1=C(C=C(C=C1)Br)S

InChI

InChI=1S/C7H7BrS/c1-5-2-3-6(8)4-7(5)9/h2-4,9H,1H3

InChIKey

SFFDMQAUOUPZMM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 69321-55-7

CID: 19018166

Formula: C7H7BrS

MW: 203.10

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	203.10
XLogP3	3.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	201.94518
Monoisotopic Mass	201.94518
Topological Polar Surface Area	1 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	94.9
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

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