1-thiocyanatoethenyl thiocyanate

C4H2N2S2 — CID 21285649

IUPAC1-thiocyanatoethenyl thiocyanate
SMILESC=C(SC#N)SC#N
InChIInChI=1S/C4H2N2S2/c1-4(7-2-5)8-3-6/h1H2
InChIKeyNYMPLPXWKIYFRT-UHFFFAOYSA-N
MW142.21 g/mol
LogP1.89
Rot. Bonds2

About 1-thiocyanatoethenyl thiocyanate

1-thiocyanatoethenyl thiocyanate (PubChem CID 21285649) has the molecular formula C4H2N2S2 and a molecular weight of 142.21 g/mol. Its IUPAC name is 1-thiocyanatoethenyl thiocyanate.

Molecular Properties

Compound Name1-thiocyanatoethenyl thiocyanate
PubChem CID21285649
Molecular FormulaC4H2N2S2
Molecular Weight142.21 g/mol
Exact Mass141.97
IUPAC Name1-thiocyanatoethenyl thiocyanate
SMILESC=C(SC#N)SC#N
InChIInChI=1S/C4H2N2S2/c1-4(7-2-5)8-3-6/h1H2
InChIKeyNYMPLPXWKIYFRT-UHFFFAOYSA-N
XLogP1.89
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.21
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-thiocyanatobuta-1,3-dien-2-yl thiocyanate
CID 10487314
thiocyanatoformic acid
CID 139367397
cyano thiocyanate;propa-1,2-diene
CID 175076355
silver cyano thiocyanate
CID 161081862
ethene;2-methylidenepropanedinitrile
CID 161415961
2-methylprop-2-enenitrile
CID 86246555
S-cyano butanethioate
CID 126542025
S-cyano 2-[2-(1-fluoroethenyl)phenyl]ethanethioate
CID 143455199
1-thiocyanatobutyl 2-methylprop-2-enoate
CID 143220371
methyl thiocyanate
CID 11168
formonitrile;2-methylprop-2-enenitrile
CID 174326031
2-(methoxymethyl)prop-2-enenitrile
CID 13279677

Frequently Asked Questions

What is the IUPAC name of 1-thiocyanatoethenyl thiocyanate?
The IUPAC name of 1-thiocyanatoethenyl thiocyanate (CID 21285649) is 1-thiocyanatoethenyl thiocyanate.
What is the SMILES notation for 1-thiocyanatoethenyl thiocyanate?
The canonical SMILES for 1-thiocyanatoethenyl thiocyanate is C=C(SC#N)SC#N.
What is the InChIKey of 1-thiocyanatoethenyl thiocyanate?
The InChIKey is NYMPLPXWKIYFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2N2S2/c1-4(7-2-5)8-3-6/h1H2.
What are the key properties of 1-thiocyanatoethenyl thiocyanate?
1-thiocyanatoethenyl thiocyanate has a molecular weight of 142.21 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiocyanatoethenyl thiocyanate is sourced from PubChem (CID 21285649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).