3,5-Dinitrobenzenethiol

CAT: 0926-FD66742-04Size: 2000 mgDry Ice: NoHazardous: No

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CAT#:0926-FD66742-04Size:2000 mg

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CAS Number

780811-54-3

MDL Number

MFCD03428540

Smiles

[O-][N+] (=O) c1cc (S) cc (c1) [N+] (=O) [O-]

Molecular Formula

C6H4N2O4S

Molecular Weight

200.17 g/mol

Controlled

Chemical Information

3,5-Dinitrobenzenethiol

CAS Number	780811-54-3
PubChem CID	4254181
IUPAC Name	3,5-dinitrobenzenethiol
Molecular Formula	C6H4N2O4S
Molecular Weight	200.17
XLogP	1.5
Topological Polar Surface Area	92.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	0
Heavy Atom Count	13
Formal Charge	0
Complexity	202

SMILES

C1=C(C=C(C=C1[N+](=O)[O-])S)[N+](=O)[O-]

InChI

InChI=1S/C6H4N2O4S/c9-7(10)4-1-5(8(11)12)3-6(13)2-4/h1-3,13H

InChIKey

XPORHLAFAGPQJI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 780811-54-3

CID: 4254181

Formula: C6H4N2O4S

MW: 200.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	200.17
XLogP3	1.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	0
Exact Mass	199.98917779
Monoisotopic Mass	199.98917779
Topological Polar Surface Area	92.6 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	202
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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