Methyl 3-oxothiomorpholine-2-carboxylate

CAT: 0926-VWC30462-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-VWC30462-01Size:50 mg

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CAS Number

1795304-62-9

MDL Number

MFCD28064016

Smiles

COC (=O) C1C (=O) NCCS1

Molecular Formula

C6H9NO3S

Molecular Weight

175.21 g/mol

Controlled

Chemical Information

Methyl 3-oxothiomorpholine-2-carboxylate

CAS Number	1795304-62-9
PubChem CID	53679576
IUPAC Name	methyl 3-oxothiomorpholine-2-carboxylate
Molecular Formula	C6H9NO3S
Molecular Weight	175.21
XLogP	0.1
Topological Polar Surface Area	80.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	11
Formal Charge	0
Complexity	183

SMILES

COC(=O)C1C(=O)NCCS1

InChI

InChI=1S/C6H9NO3S/c1-10-6(9)4-5(8)7-2-3-11-4/h4H,2-3H2,1H3,(H,7,8)

InChIKey

BFQLAHSIADMJAG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1795304-62-9

CID: 53679576

Formula: C6H9NO3S

MW: 175.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	175.21
XLogP3	0.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	175.03031432
Monoisotopic Mass	175.03031432
Topological Polar Surface Area	80.7 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	183
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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