3- (Amidinothio) propionic acid

CAT: 0127-OR97129-01Size: 25 gDry Ice: NoHazardous: No

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CAT#:0127-OR97129-01Size:25 g

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CAS Number

5398-29-8

MDL Number

MFCD00020520

Purity

98%

Smiles

NC(=N)SCCC(O)=O

Chemical Information

Propanoic acid, 3-[(aminoiminomethyl)thio]-

CAS Number	5398-29-8
PubChem CID	79387
IUPAC Name	3-carbamimidoylsulfanylpropanoic acid
Molecular Formula	C4H8N2O2S
Molecular Weight	148.19
XLogP	-0.3
Topological Polar Surface Area	112
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	9
Formal Charge	0
Complexity	126

SMILES

C(CSC(=N)N)C(=O)O

InChI

InChI=1S/C4H8N2O2S/c5-4(6)9-2-1-3(7)8/h1-2H2,(H3,5,6)(H,7,8)

InChIKey

ICCLGNPZARKJKF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 5398-29-8

CID: 79387

Formula: C4H8N2O2S

MW: 148.19

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	148.19
XLogP3	-0.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	148.03064868
Monoisotopic Mass	148.03064868
Topological Polar Surface Area	112 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	126
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
OR1010681-01	3- (Amidinothio) -1-Propanesulfonic Acid
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OR1030135-01	Rhodanine-3-Propionic Acid
OR1043349-01	3-Benzylamino-propionic acid
OR471206-01	3- (Cyclopropylamino) propionic acid
BUP17485-01	3- (Methylthio) propionic acid
OR1010686-01	3- (Benzylthio) -Propionic Acid
OR965638-01	3-Phenylamino-propionic acid
BUP19085	3- (3-Methoxyphenyl) propionic acid
OR964229-01	3- (3-Methoxyphenyl) propionic acid

Catalog	Name
sc-225877	3- (Amidinothio) -1-propanesulfonic acid
231423-01	3- (Amidinothio) -1-propanesulfonic acid 99+% (HPLC)
558660	Propionic acid
FD02504-01	Dimethylol propionic acid
CS-R-00640	PROPIONIC ACID D2
HY-D1743	DPH propionic acid
166034	Propionic Acid discontinued
TRC-P786390-500MG	Propionic-d2 Acid
TRC-P786362-100MG	Propionic Acid-d3
MBS5814023	Famotidine propionic acid