2-methyl-5- (methylthio) benzaldehyde

CAT: 0127-OR1095033-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1095033-01Size:250 mg

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CAS Number

927885-99-2

MDL Number

MFCD24686218

Purity

95%

Smiles

C1 (ccc (c (c1) C=O) C) SC

Chemical Information

ethyl (2Z)-3-(dimethylamino)-2-isocyanoacrylate

CAS Number	927885-99-2
PubChem CID	10975874
IUPAC Name	ethyl (Z)-3-(dimethylamino)-2-isocyanoprop-2-enoate
Molecular Formula	C8H12N2O2
Molecular Weight	168.19
XLogP	0.8
Topological Polar Surface Area	33.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	12
Formal Charge	0
Complexity	235

SMILES

CCOC(=O)/C(=C/N(C)C)/[N+]#[C-]

InChI

InChI=1S/C8H12N2O2/c1-5-12-8(11)7(9-2)6-10(3)4/h6H,5H2,1,3-4H3/b7-6-

InChIKey

UISAVXQFGRNLNT-SREVYHEPSA-N

Chemical Structure

2D Structure

CAS: 927885-99-2

CID: 10975874

Formula: C8H12N2O2

MW: 168.19

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	168.19
XLogP3	0.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	168.089877630
Monoisotopic Mass	168.089877630
Topological Polar Surface Area	33.9 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	235
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR1082845-01	5-methyl-2- (methylthio) benzaldehyde
OR1096099	3-Methyl-5- (methylthio) benzaldehyde
PC1014702-01	5-Fluoro-2-methyl-3- (methylthio) benzaldehyde
PC1014680-01	2-fluoro-5-methyl-3- (methylthio) benzaldehyde
PC1014737-01	4-Fluoro-5-methyl-2- (methylthio) benzaldehyde
PC1017440-01	2-Fluoro-3-methyl-5- (methylthio) benzaldehyde
OR1090476-01	5-Chloro-2-methyl-3- (methylthio) benzaldehyde
OR1089884-01	3-Bromo-5-methyl-2- (methylthio) benzaldehyde
PC1014545-01	3-Fluoro-5-methyl-2- (methylthio) benzaldehyde
PC1014082	2-Fluoro-4-methyl-5- (methylthio) benzaldehyde

Catalog	Name
284901-01	2- (Methylthio) benzaldehyde
sc-357027	5-Bromo-2-[4- (methylthio) phenoxy]benzaldehyde
PBC08481-01	2-Fluoro-4- (methylthio) benzaldehyde
JH918924	2,6-Dichloro-4- (methylthio) benzaldehyde
sc-299865A	5-Methyl-2- (trifluoromethyl) benzaldehyde
FM54704-01	3- (Methylthio) benzaldehyde
161106	4- (Methylthio) benzaldehyde
TRC-M330660-50G	4-(Methylthio)benzaldehyde
FM36588	4-Methylthio benzaldehyde
VCA12809-01	5-Methyl-2- (methylamino) benzaldehyde