cis-(1S,2S)-2-cyanocyclopropane-1-carbothioyl chloride

C5H4ClNS — CID 54493360

IUPACcis-(1S,2S)-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+/m1/s1
InChIKeyXXISSKSEZPKYGI-DMTCNVIQSA-N
MW145.61 g/mol
LogP1.71
Rot. Bonds1

About cis-(1S,2S)-2-cyanocyclopropane-1-carbothioyl chloride

cis-(1S,2S)-2-cyanocyclopropane-1-carbothioyl chloride (PubChem CID 54493360) has the molecular formula C5H4ClNS and a molecular weight of 145.61 g/mol. Its IUPAC name is cis-(1S,2S)-2-cyanocyclopropane-1-carbothioyl chloride.

Molecular Properties

Compound Namecis-(1S,2S)-2-cyanocyclopropane-1-carbothioyl chloride
PubChem CID54493360
Molecular FormulaC5H4ClNS
Molecular Weight145.61 g/mol
Exact Mass144.98
IUPAC Namecis-(1S,2S)-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+/m1/s1
InChIKeyXXISSKSEZPKYGI-DMTCNVIQSA-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 cis-(1S,2S)-2-cyanocyclopropane-1-carbothioyl chloride?
The IUPAC name of cis-(1S,2S)-2-cyanocyclopropane-1-carbothioyl chloride (CID 54493360) is cis-(1S,2S)-2-cyanocyclopropane-1-carbothioyl chloride.
What is the SMILES notation for cis-(1S,2S)-2-cyanocyclopropane-1-carbothioyl chloride?
The canonical SMILES for cis-(1S,2S)-2-cyanocyclopropane-1-carbothioyl chloride is N#C[C@H]1C[C@@H]1C(=S)Cl.
What is the InChIKey of cis-(1S,2S)-2-cyanocyclopropane-1-carbothioyl chloride?
The InChIKey is XXISSKSEZPKYGI-DMTCNVIQSA-N. The full InChI is InChI=1S/C5H4ClNS/c6-5(8)4-1-3(4)2-7/h3-4H,1H2/t3-,4+/m1/s1.
What are the key properties of cis-(1S,2S)-2-cyanocyclopropane-1-carbothioyl chloride?
cis-(1S,2S)-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 cis-(1S,2S)-2-cyanocyclopropane-1-carbothioyl chloride is sourced from PubChem (CID 54493360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).