3- (Methylsulfanyl) cyclohexan-1-one

CAT: 0926-XAA84245-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0926-XAA84245-01Size:1 g

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CAS Number

22842-45-1

MDL Number

MFCD20402386

Smiles

CSC1CCCC (=O) C1

Molecular Formula

C7H12OS

Molecular Weight

144.24 g/mol

Controlled

Chemical Information

3-(Methylsulfanyl)cyclohexanone

CAS Number	22842-45-1
PubChem CID	287574
IUPAC Name	3-methylsulfanylcyclohexan-1-one
Molecular Formula	C7H12OS
Molecular Weight	144.24
XLogP	1.1
Topological Polar Surface Area	42.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	9
Formal Charge	0
Complexity	111

SMILES

CSC1CCCC(=O)C1

InChI

InChI=1S/C7H12OS/c1-9-7-4-2-3-6(8)5-7/h7H,2-5H2,1H3

InChIKey

GNVOLBGMDFEMPH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 22842-45-1

CID: 287574

Formula: C7H12OS

MW: 144.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	144.24
XLogP3	1.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	144.06088618
Monoisotopic Mass	144.06088618
Topological Polar Surface Area	42.4 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	111
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
BCA75567-01	3- (Methylsulfanyl) cyclohexan-1-ol
QCC36518-01	3- (Methylsulfanyl) cyclohexan-1-amine
VXC71823-01	4-[ (Methylsulfanyl) methyl]cyclohexan-1-one
JFA10872-01	2- (Methylsulfanyl) cyclohexan-1-ol, trans
RDC49464-01	1-Cyclohexyl-3- (methylsulfanyl) propan-1-one
VXC63948-01	4-[ (Methylsulfanyl) methyl]cyclohexan-1-amine hydrochloride
FEC72967-01	3- (Difluoromethyl) cyclohexan-1-one
KQD93229-01	3- (Dimethylphosphoryl) cyclohexan-1-one
KNA25942-01	3- (3-Chlorophenyl) cyclohexan-1-one
SNA79548-01	3- (Methylsulfanyl) cyclopentan-1-one

Catalog	Name
OR76983-01	3- (Methylsulfanyl) cyclohexan-1-one
T203874	1- (methylsulfanyl) butan-1-one
GTR19258910-01	1- (Methylsulfanyl) Propan-2-one
AQ NN 0456-01	5-methylsulfanyl-1-phenyltetrazole
OR954517-01	1- (methylsulfanyl) -3-nitrobenzene
283684-01	2-Methylsulfanyl-3H-quinazolin-4-one
sc-483055	2-Methylsulfanyl-5-bromopyrimidin-4-one
409071-01	1-Bromo-2- (methylsulfanyl) benzene
OR303969-01	1-Methyl-4- (methylsulfanyl) carbothioylpiperazine
PC520291	1- (Difluoromethyl) -2-methylsulfanyl-benzene