4- (Sulfanylmethyl) Benzonitrile

CAT: 0127-OR1025740-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1025740-01Size:100 mg

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CAS Number

51776-12-6

Synonyms

4- (sulfanylmethyl) benzonitrile

Purity

95%

Smiles

C1=CC(=CC=C1CS)C#N

Chemical Information

4-(Sulfanylmethyl)benzonitrile

CAS Number	51776-12-6
PubChem CID	10855633
IUPAC Name	4-(sulfanylmethyl)benzonitrile
Molecular Formula	C8H7NS
Molecular Weight	149.21
XLogP	1.7
Topological Polar Surface Area	24.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	10
Formal Charge	0
Complexity	139

SMILES

C1=CC(=CC=C1CS)C#N

InChI

InChI=1S/C8H7NS/c9-5-7-1-3-8(6-10)4-2-7/h1-4,10H,6H2

InChIKey

NZKAHCXIOQIGCS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 51776-12-6

CID: 10855633

Formula: C8H7NS

MW: 149.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	149.21
XLogP3	1.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	149.02992040
Monoisotopic Mass	149.02992040
Topological Polar Surface Area	24.8 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	139
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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PC99561	4- (4-Fluorobenzyl) benzonitrile
OR200101-01	4- (4-Bromophenoxy) benzonitrile
OR1064280-01	4- (Heptyloxy) benzonitrile
OR1072962-01	4- (Diisopropylamino) benzonitrile
OR1072425-01	4- (Cyclohexyloxy) benzonitrile
PC7562-01	4- (Trifluoromethyl) benzonitrile

Catalog	Name
BCA77612-01	4- (Sulfanylmethyl) benzonitrile
SDC73462-01	4- (Sulfanylmethyl) benzohydrazide
BDA10664-01	3- (Sulfanylmethyl) phenol
EFC30618-01	6- (Sulfanylmethyl) pyridine-2-carboxamide
NLB39435-01	2-[2- (Sulfanylmethyl) phenyl]acetic acid
MEA68272-01	3-Fluoro-4- (sulfanylmethyl) benzoic acid
PCC98213-01	1- (Sulfanylmethyl) cyclopropane-1-carboxylic acid
XKC08932-01	Methyl 6- (sulfanylmethyl) pyridine-3-carboxylate
DFC85195-01	2-[4- (Sulfanylmethyl) phenyl]acetic acid
TRC-B204600-25G	Benzonitrile