EMT inhibitor-1

CAT: 0926-NQC52621-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-NQC52621-01Size:5 mg

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CAS Number

1638526-21-2

MDL Number

MFCD30747886

Smiles

C1=CC (=C (C=C1C2=NSN=C2OCCCCO) Cl) Cl

Molecular Formula

C12H12Cl2N2O2S

Molecular Weight

319.21 g/mol

Controlled

Yes

Chemical Information

EMT inhibitor-1

CAS Number	1638526-21-2
PubChem CID	90718214
IUPAC Name	4-[[4-(3,4-dichlorophenyl)-1,2,5-thiadiazol-3-yl]oxy]butan-1-ol
Molecular Formula	C12H12Cl2N2O2S
Molecular Weight	319.2
XLogP	3.6
Topological Polar Surface Area	83.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Heavy Atom Count	19
Formal Charge	0
Complexity	276

SMILES

C1=CC(=C(C=C1C2=NSN=C2OCCCCO)Cl)Cl

InChI

InChI=1S/C12H12Cl2N2O2S/c13-9-4-3-8(7-10(9)14)11-12(16-19-15-11)18-6-2-1-5-17/h3-4,7,17H,1-2,5-6H2

InChIKey

FWMUIOJZHOPPDX-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1638526-21-2

CID: 90718214

Formula: C12H12Cl2N2O2S

MW: 319.2

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	319.2
XLogP3	3.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	317.9996542
Monoisotopic Mass	317.9996542
Topological Polar Surface Area	83.5 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	276
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