Necroptosis-IN-3

CAT: 0127-BUP10093-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP10093-01Size:25 mg

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CAS Number

547698-18-0

Synonyms

Cyclohexanecarboxamide, N- (2-thienylmethyl) -

Purity

=98%

Smiles

C(NCC1=CC=CS1)(=O)C2CCCCC2

Chemical Information

N-(thiophen-2-ylmethyl)cyclohexanecarboxamide

CAS Number	547698-18-0
PubChem CID	845077
IUPAC Name	N-(thiophen-2-ylmethyl)cyclohexanecarboxamide
Molecular Formula	C12H17NOS
Molecular Weight	223.34
XLogP	2.8
Topological Polar Surface Area	57.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	15
Formal Charge	0
Complexity	214

SMILES

C1CCC(CC1)C(=O)NCC2=CC=CS2

InChI

InChI=1S/C12H17NOS/c14-12(10-5-2-1-3-6-10)13-9-11-7-4-8-15-11/h4,7-8,10H,1-3,5-6,9H2,(H,13,14)

InChIKey

QTYJPNRSYXQPSF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 547698-18-0

CID: 845077

Formula: C12H17NOS

MW: 223.34

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	223.34
XLogP3	2.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	223.10308534
Monoisotopic Mass	223.10308534
Topological Polar Surface Area	57.3 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	214
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
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PC7820FJ-01	3- (3,3,3-Trifluoropropyl) heptamethyltrisiloxane
PC1007482-01	3,3,3-Trifluoropropanehydrazide
PC4452-01	3,3,3-Trifluoropropylmethyldimethoxysilane
PC4603-01	3,3,3-Trifluoropropylamine
OR1043029-01	3,3',3''-Nitrilotripropanamide
OR89892-01	3,3',3''-Nitrilotripropanenitrile