(1,1-dioxothian-2-yl) methanol

CAT: 0926-WGC60418-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-WGC60418-01Size:50 mg

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CAS Number

1421604-18-3

MDL Number

MFCD22391977

Smiles

C1CCS (=O) (=O) C (C1) CO

Molecular Formula

C6H12O3S

Molecular Weight

164.22 g/mol

Controlled

Chemical Information

2-(Hydroxymethyl)-1lambda6-thiane-1,1-dione

CAS Number	1421604-18-3
PubChem CID	18712881
IUPAC Name	(1,1-dioxothian-2-yl)methanol
Molecular Formula	C6H12O3S
Molecular Weight	164.22
XLogP	0.4
Topological Polar Surface Area	62.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	10
Formal Charge	0
Complexity	190

SMILES

C1CCS(=O)(=O)C(C1)CO

InChI

InChI=1S/C6H12O3S/c7-5-6-3-1-2-4-10(6,8)9/h6-7H,1-5H2

InChIKey

YKNWOCJTEFXXAW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1421604-18-3

CID: 18712881

Formula: C6H12O3S

MW: 164.22

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	164.22
XLogP3	0.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	164.05071541
Monoisotopic Mass	164.05071541
Topological Polar Surface Area	62.8 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	190
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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