DMAC-PDB

CAT: 0926-NBB59904-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0926-NBB59904-01Size:100 mg

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CAS Number

663599-04-0

Smiles

CN (C) C (=O) C1=CN=C (C=C1) SSCCCC (=O) O

Molecular Formula

C12H16N2O3S2

Molecular Weight

300.4 g/mol

Controlled

Chemical Information

Dmac-pdb

CAS Number	663599-04-0
PubChem CID	85941686
IUPAC Name	4-[[5-(dimethylcarbamoyl)-2-pyridinyl]disulfanyl]butanoic acid
Molecular Formula	C12H16N2O3S2
Molecular Weight	300.4
XLogP	1
Topological Polar Surface Area	121
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Heavy Atom Count	19
Formal Charge	0
Complexity	313

SMILES

CN(C)C(=O)C1=CN=C(C=C1)SSCCCC(=O)O

InChI

InChI=1S/C12H16N2O3S2/c1-14(2)12(17)9-5-6-10(13-8-9)19-18-7-3-4-11(15)16/h5-6,8H,3-4,7H2,1-2H3,(H,15,16)

InChIKey

BLJGVBXSYKCBFC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 663599-04-0

CID: 85941686

Formula: C12H16N2O3S2

MW: 300.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	300.4
XLogP3	1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	300.06023472
Monoisotopic Mass	300.06023472
Topological Polar Surface Area	121 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	313
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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