(2,4-Dimethoxyphenyl) methanethiol

CAT: 0127-OR1069865-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1069865-01Size:100 mg

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CAS Number

114719-65-2

MDL Number

MFCD19347818

Purity

97%

Smiles

SCC1=CC=C(OC)C=C1OC

Chemical Information

(2,4-Dimethoxyphenyl)methanethiol

CAS Number	114719-65-2
PubChem CID	10702639
IUPAC Name	(2,4-dimethoxyphenyl)methanethiol
Molecular Formula	C9H12O2S
Molecular Weight	184.26
XLogP	2.5
Topological Polar Surface Area	19.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	12
Formal Charge	0
Complexity	130

SMILES

COC1=CC(=C(C=C1)CS)OC

InChI

InChI=1S/C9H12O2S/c1-10-8-4-3-7(6-12)9(5-8)11-2/h3-5,12H,6H2,1-2H3

InChIKey

CXXYXDKJRAOBKX-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 114719-65-2

CID: 10702639

Formula: C9H12O2S

MW: 184.26

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	184.26
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	184.05580079
Monoisotopic Mass	184.05580079
Topological Polar Surface Area	19.5 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	130
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
OR91121-01	(2,4,6-Trimethoxyphenyl) methanethiol
OR1025510-01	(4-Nitrophenyl) Methanethiol
OR51963-01	(4-Bromophenyl) methanethiol
OR80712-01	(4-Chlorophenyl) methanethiol
PC108797-01	(2-Fluorophenyl) Methanethiol
OR1053849-01	(2-Nitrophenyl) methanethiol
OR26556-01	[2- (mercaptomethyl) -4,5-dimethylphenyl]methanethiol
OR30176-01	(2-Methylphenyl) methanethiol
OR51959	(2-Methoxyphenyl) methanethiol
PC109215-01	[4- (Trifluoromethyl) phenyl]methanethiol

Catalog	Name
ECA81059-01	(3,4-Dimethoxyphenyl) methanethiol
IKC50628-01	(4-Methylmorpholin-2-yl) methanethiol
BBA79833-01	(4-Nitrophenyl) methanethiol
JFC86507-01	(4-Phenoxyphenyl) methanethiol
ZJB98861-01	(2-Methoxyphenyl) methanethiol
EAA42753-01	[4- (Propan-2-yl) phenyl]methanethiol
ELC54551-01	(2-Cyclopropylphenyl) methanethiol
sc-343268	(2,2-dichlorocyclopropyl) methanethiol
BAA82253-01	(Pyridin-4-yl) methanethiol
EAA49695-01	(3,4-Dimethylphenyl) methanethiol