[(1R)-1-(thiadiazol-4-yl)ethyl] thiocyanate

C5H5N3S2 — CID 139548415

IUPAC[(1R)-1-(thiadiazol-4-yl)ethyl] thiocyanate
SMILESC[C@@H](SC#N)c1csnn1
InChIInChI=1S/C5H5N3S2/c1-4(9-3-6)5-2-10-8-7-5/h2,4H,1H3/t4-/m1/s1
InChIKeyRCOJAOYPUNOMBY-SCSAIBSYSA-N
MW171.25 g/mol
LogP1.81
Rot. Bonds2

About [(1R)-1-(thiadiazol-4-yl)ethyl] thiocyanate

[(1R)-1-(thiadiazol-4-yl)ethyl] thiocyanate (PubChem CID 139548415) has the molecular formula C5H5N3S2 and a molecular weight of 171.25 g/mol. Its IUPAC name is [(1R)-1-(thiadiazol-4-yl)ethyl] thiocyanate.

Molecular Properties

Compound Name[(1R)-1-(thiadiazol-4-yl)ethyl] thiocyanate
PubChem CID139548415
Molecular FormulaC5H5N3S2
Molecular Weight171.25 g/mol
Exact Mass170.99
IUPAC Name[(1R)-1-(thiadiazol-4-yl)ethyl] thiocyanate
SMILESC[C@@H](SC#N)c1csnn1
InChIInChI=1S/C5H5N3S2/c1-4(9-3-6)5-2-10-8-7-5/h2,4H,1H3/t4-/m1/s1
InChIKeyRCOJAOYPUNOMBY-SCSAIBSYSA-N
XLogP1.81
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.25
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

2-(1,2,3-Thiadiazol-4-yl)acetonitrile
CID 23165058
4-Isopropyl-[1,2,3]thiadiazole
CID 12522270
Ethyl thiadiazole
CID 13427198
4-(Methylsulfanylmethyl)thiadiazole
CID 85680433
4-Thioacetyl-1,2,3-thiadiazole
CID 129743940
2-(Thiadiazol-4-yl)ethanethial
CID 54156344
4-Prop-2-enylthiadiazole
CID 54454030
1-(Thiadiazol-4-yl)ethanethiol
CID 57115605
4-(1,3-Dithiol-2-yl)thiadiazole
CID 57251423
4-(Ethylsulfanylmethyl)thiadiazole
CID 59155054
4-(1,4-Dithian-2-yl)thiadiazole
CID 68434311
4-(3H-dithiol-3-yl)thiadiazole
CID 141258917

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(thiadiazol-4-yl)ethyl] thiocyanate?
The IUPAC name of [(1R)-1-(thiadiazol-4-yl)ethyl] thiocyanate (CID 139548415) is [(1R)-1-(thiadiazol-4-yl)ethyl] thiocyanate.
What is the SMILES notation for [(1R)-1-(thiadiazol-4-yl)ethyl] thiocyanate?
The canonical SMILES for [(1R)-1-(thiadiazol-4-yl)ethyl] thiocyanate is C[C@@H](SC#N)c1csnn1.
What is the InChIKey of [(1R)-1-(thiadiazol-4-yl)ethyl] thiocyanate?
The InChIKey is RCOJAOYPUNOMBY-SCSAIBSYSA-N. The full InChI is InChI=1S/C5H5N3S2/c1-4(9-3-6)5-2-10-8-7-5/h2,4H,1H3/t4-/m1/s1.
What are the key properties of [(1R)-1-(thiadiazol-4-yl)ethyl] thiocyanate?
[(1R)-1-(thiadiazol-4-yl)ethyl] thiocyanate has a molecular weight of 171.25 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(thiadiazol-4-yl)ethyl] thiocyanate is sourced from PubChem (CID 139548415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).