(1s,2s) - (+) -Thiomicamine

CAT: 0127-OR322203Size: 1 EachDry Ice: NoHazardous: No

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CAS Number

16854-32-3

Synonyms

(1S,2S) - (+) -2-Amino-1-[4- (methylthio) phenyl]-1,3-propanediol, (1S,2S) -2-Amino-1- (4-methylsulfanylphenyl) propane-1,3-diol

MDL Number

MFCD00134212

Purity

95%

Smiles

CSc1ccc(cc1)[C@H](O)[C@@H](N)CO

Chemical Information

[S(R*,R*)]-2-amino-1-[p-(methylthio)phenyl]propane-1,3-diol

CAS Number	16854-32-3
PubChem CID	86075
IUPAC Name	2-amino-1-(4-methylsulfanylphenyl)propane-1,3-diol
Molecular Formula	C10H15NO2S
Molecular Weight	213.30
XLogP	0
Topological Polar Surface Area	91.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	14
Formal Charge	0
Complexity	160

SMILES

CSC1=CC=C(C=C1)C(C(CO)N)O

InChI

InChI=1S/C10H15NO2S/c1-14-8-4-2-7(3-5-8)10(13)9(11)6-12/h2-5,9-10,12-13H,6,11H2,1H3

InChIKey

IULJJGJXIGQINK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 16854-32-3

CID: 86075

Formula: C10H15NO2S

MW: 213.30

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	213.30
XLogP3	0
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	213.08234989
Monoisotopic Mass	213.08234989
Topological Polar Surface Area	91.8 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	160
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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