(3-Phenoxyphenyl) methanethiol

CAT: 0926-PCA93095-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-PCA93095-01Size:50 mg

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CAS Number

64930-95-6

MDL Number

MFCD23790718

Smiles

C1=CC=C (C=C1) OC2=CC=CC (=C2) CS

Molecular Formula

C13H12OS

Molecular Weight

216.3 g/mol

Controlled

Chemical Information

(3-Phenoxyphenyl)methanethiol

CAS Number	64930-95-6
PubChem CID	14350403
IUPAC Name	(3-phenoxyphenyl)methanethiol
Molecular Formula	C13H12OS
Molecular Weight	216.30
XLogP	3.5
Topological Polar Surface Area	10.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	15
Formal Charge	0
Complexity	177

SMILES

C1=CC=C(C=C1)OC2=CC=CC(=C2)CS

InChI

InChI=1S/C13H12OS/c15-10-11-5-4-8-13(9-11)14-12-6-2-1-3-7-12/h1-9,15H,10H2

InChIKey

BBYMAHJPOVVDMU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 64930-95-6

CID: 14350403

Formula: C13H12OS

MW: 216.30

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	216.30
XLogP3	3.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	216.06088618
Monoisotopic Mass	216.06088618
Topological Polar Surface Area	10.2 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	177
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
JFC86507-01	(4-Phenoxyphenyl) methanethiol
HAA16664-01	(3-Methoxyphenyl) methanethiol
IKC89126-01	(3-Cyclopropylphenyl) methanethiol
ABA69757-01	(3-Chlorophenyl) methanethiol
TSC65948-01	(3,3-Difluorocyclopentyl) methanethiol
IYB07480-01	[3- (Difluoromethoxy) phenyl]methanethiol
ECA81059-01	(3,4-Dimethoxyphenyl) methanethiol
EAA49695-01	(3,4-Dimethylphenyl) methanethiol
ILC68095-01	(Oxan-3-yl) methanethiol
BDA83922-01	(3-Phenoxyphenyl) thiourea

Catalog	Name
sc-261069	(3-Methylphenyl) methanethiol
OR51960-01	(3-Methoxyphenyl) methanethiol
OR51962-01	(3-Bromophenyl) methanethiol
OR51961	(3-Chlorophenyl) methanethiol
OR82063-01	(3-Nitrophenyl) methanethiol
OR1049084-01	(3,5-Dichlorophenyl) methanethiol
PC111792-01	(2,3-Difluorophenyl) methanethiol
sc-347440	(3,5-dimethylisoxazol-4-yl) methanethiol
OR21967	[3- (mercaptomethyl) -2,4,6-trimethylphenyl]methanethiol
S-2433	Methanethiol