Thiepan-4-one 1-oxide

CAT: 0127-OR1102788-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1102788-01Size:5 mg

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CAS Number

91195-51-6

MDL Number

MFCD24698992

Purity

95%

Smiles

O=S1CCC (CCC1) =O

Chemical Information

1lambda4-Thiepane-1,4-dione

CAS Number	91195-51-6
PubChem CID	122163918
IUPAC Name	1-oxothiepan-4-one
Molecular Formula	C6H10O2S
Molecular Weight	146.21
XLogP	-0.9
Topological Polar Surface Area	53.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Heavy Atom Count	9
Formal Charge	0
Complexity	142

SMILES

C1CC(=O)CCS(=O)C1

InChI

InChI=1S/C6H10O2S/c7-6-2-1-4-9(8)5-3-6/h1-5H2

InChIKey

UVADJTMBLONRLZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 91195-51-6

CID: 122163918

Formula: C6H10O2S

MW: 146.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	146.21
XLogP3	-0.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	146.04015073
Monoisotopic Mass	146.04015073
Topological Polar Surface Area	53.4 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	142
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

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