trans-(1S,2R)-2-cyanocyclopropane-1-carbothioyl chloride

C5H4ClNS — CID 54493361

IUPACtrans-(1S,2R)-2-cyanocyclopropane-1-carbothioyl chloride
SMILESN#C[C@@H]1C[C@@H]1C(=S)Cl
InChIInChI=1S/C5H4ClNS/c6-5(8)4-1-3(4)2-7/h3-4H,1H2/t3-,4-/m0/s1
InChIKeyXXISSKSEZPKYGI-IMJSIDKUSA-N
MW145.61 g/mol
LogP1.71
Rot. Bonds1

About trans-(1S,2R)-2-cyanocyclopropane-1-carbothioyl chloride

trans-(1S,2R)-2-cyanocyclopropane-1-carbothioyl chloride (PubChem CID 54493361) has the molecular formula C5H4ClNS and a molecular weight of 145.61 g/mol. Its IUPAC name is trans-(1S,2R)-2-cyanocyclopropane-1-carbothioyl chloride.

Molecular Properties

Compound Nametrans-(1S,2R)-2-cyanocyclopropane-1-carbothioyl chloride
PubChem CID54493361
Molecular FormulaC5H4ClNS
Molecular Weight145.61 g/mol
Exact Mass144.98
IUPAC Nametrans-(1S,2R)-2-cyanocyclopropane-1-carbothioyl chloride
SMILESN#C[C@@H]1C[C@@H]1C(=S)Cl
InChIInChI=1S/C5H4ClNS/c6-5(8)4-1-3(4)2-7/h3-4H,1H2/t3-,4-/m0/s1
InChIKeyXXISSKSEZPKYGI-IMJSIDKUSA-N
XLogP1.71
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.61
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-cyanocyclopropane-1-carbothioyl chloride?
The IUPAC name of trans-(1S,2R)-2-cyanocyclopropane-1-carbothioyl chloride (CID 54493361) is trans-(1S,2R)-2-cyanocyclopropane-1-carbothioyl chloride.
What is the SMILES notation for trans-(1S,2R)-2-cyanocyclopropane-1-carbothioyl chloride?
The canonical SMILES for trans-(1S,2R)-2-cyanocyclopropane-1-carbothioyl chloride is N#C[C@@H]1C[C@@H]1C(=S)Cl.
What is the InChIKey of trans-(1S,2R)-2-cyanocyclopropane-1-carbothioyl chloride?
The InChIKey is XXISSKSEZPKYGI-IMJSIDKUSA-N. The full InChI is InChI=1S/C5H4ClNS/c6-5(8)4-1-3(4)2-7/h3-4H,1H2/t3-,4-/m0/s1.
What are the key properties of trans-(1S,2R)-2-cyanocyclopropane-1-carbothioyl chloride?
trans-(1S,2R)-2-cyanocyclopropane-1-carbothioyl chloride has a molecular weight of 145.61 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-cyanocyclopropane-1-carbothioyl chloride is sourced from PubChem (CID 54493361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).