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1,4-Dithiane-2-carbothioamide

CAT: 0926-KLC97266-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-KLC97266-01Size:50 mg
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CAS Number
1535972-66-7
MDL Number
MFCD23802315
Smiles
C1CSC (CS1) C (=S) N
Molecular Formula
C5H9NS3
Molecular Weight
179.3 g/mol
Controlled
No

Chemical Information

1,4-Dithiane-2-carbothioamide
CAS Number1535972-66-7
PubChem CID79960569
IUPAC Name1,4-dithiane-2-carbothioamide
Molecular FormulaC5H9NS3
Molecular Weight179.3
XLogP0.9
Topological Polar Surface Area109
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count9
Formal Charge0
Complexity115
SMILES
C1CSC(CS1)C(=S)N
InChI
InChI=1S/C5H9NS3/c6-5(7)4-3-8-1-2-9-4/h4H,1-3H2,(H2,6,7)
InChIKey
ZNEOCLXOHFBGEQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,4-Dithiane-2-carbothioamide
CAS: 1535972-66-7
CID: 79960569
Formula: C5H9NS3
MW: 179.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight179.3
XLogP30.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass178.98971281
Monoisotopic Mass178.98971281
Topological Polar Surface Area109 Ų
Heavy Atom Count9
Formal Charge0
Complexity115
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
TRC-D493830-1G1,4-Dithiane
OR241911,4-dithiane-2-carbonitrile
0108631,4-Dithiane-2,5-diol
abx1878812,5-Dihydroxy-1,4-Dithiane
OR1079185-012- (4-Chlorophenyl) -1,3-dithiane
AM UB 001N-012- (4-methoxyphenyl) -1,3-dithiane
AM UB 001J-012- (4-nitrophenyl) -1,3-dithiane
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