[(1R)-1-amino-2-sulfanylethyl]sulfanyl thiocyanate

C3H6N2S3 — CID 91058468

IUPAC[(1R)-1-amino-2-sulfanylethyl]sulfanyl thiocyanate
SMILESN#CSS[C@@H](N)CS
InChIInChI=1S/C3H6N2S3/c4-2-7-8-3(5)1-6/h3,6H,1,5H2/t3-/m1/s1
InChIKeyHVWJKVAYIDAWQA-GSVOUGTGSA-N
MW166.30 g/mol
LogP1.06
Rot. Bonds3

About [(1R)-1-amino-2-sulfanylethyl]sulfanyl thiocyanate

[(1R)-1-amino-2-sulfanylethyl]sulfanyl thiocyanate (PubChem CID 91058468) has the molecular formula C3H6N2S3 and a molecular weight of 166.30 g/mol. Its IUPAC name is [(1R)-1-amino-2-sulfanylethyl]sulfanyl thiocyanate.

Molecular Properties

Compound Name[(1R)-1-amino-2-sulfanylethyl]sulfanyl thiocyanate
PubChem CID91058468
Molecular FormulaC3H6N2S3
Molecular Weight166.30 g/mol
Exact Mass165.97
IUPAC Name[(1R)-1-amino-2-sulfanylethyl]sulfanyl thiocyanate
SMILESN#CSS[C@@H](N)CS
InChIInChI=1S/C3H6N2S3/c4-2-7-8-3(5)1-6/h3,6H,1,5H2/t3-/m1/s1
InChIKeyHVWJKVAYIDAWQA-GSVOUGTGSA-N
XLogP1.06
TPSA49.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.30
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-amino-2-sulfanylethyl]sulfanyl thiocyanate?
The IUPAC name of [(1R)-1-amino-2-sulfanylethyl]sulfanyl thiocyanate (CID 91058468) is [(1R)-1-amino-2-sulfanylethyl]sulfanyl thiocyanate.
What is the SMILES notation for [(1R)-1-amino-2-sulfanylethyl]sulfanyl thiocyanate?
The canonical SMILES for [(1R)-1-amino-2-sulfanylethyl]sulfanyl thiocyanate is N#CSS[C@@H](N)CS.
What is the InChIKey of [(1R)-1-amino-2-sulfanylethyl]sulfanyl thiocyanate?
The InChIKey is HVWJKVAYIDAWQA-GSVOUGTGSA-N. The full InChI is InChI=1S/C3H6N2S3/c4-2-7-8-3(5)1-6/h3,6H,1,5H2/t3-/m1/s1.
What are the key properties of [(1R)-1-amino-2-sulfanylethyl]sulfanyl thiocyanate?
[(1R)-1-amino-2-sulfanylethyl]sulfanyl thiocyanate has a molecular weight of 166.30 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-amino-2-sulfanylethyl]sulfanyl thiocyanate is sourced from PubChem (CID 91058468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).