H2S Donor 5a

CAT: 0024-sc-364112Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-364112Size:5 mg

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CAS Number

134861-13-5

Chemical Information

H2S Donor 5a

CAS Number	134861-13-5
PubChem CID	14952493
IUPAC Name	S-benzamido benzenecarbothioate
Molecular Formula	C14H11NO2S
Molecular Weight	257.31
XLogP	3.1
Topological Polar Surface Area	71.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	18
Formal Charge	0
Complexity	294

SMILES

C1=CC=C(C=C1)C(=O)NSC(=O)C2=CC=CC=C2

InChI

InChI=1S/C14H11NO2S/c16-13(11-7-3-1-4-8-11)15-18-14(17)12-9-5-2-6-10-12/h1-10H,(H,15,16)

InChIKey

IJYATHJDICJZLJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 134861-13-5

CID: 14952493

Formula: C14H11NO2S

MW: 257.31

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	257.31
XLogP3	3.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	257.05104977
Monoisotopic Mass	257.05104977
Topological Polar Surface Area	71.5 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	294
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