3-thiocyanatobuta-1,3-dien-2-yl thiocyanate

C6H4N2S2 — CID 10487314

IUPAC3-thiocyanatobuta-1,3-dien-2-yl thiocyanate
SMILESC=C(SC#N)C(=C)SC#N
InChIInChI=1S/C6H4N2S2/c1-5(9-3-7)6(2)10-4-8/h1-2H2
InChIKeyCXTQMRAVCWIXDO-UHFFFAOYSA-N
MW168.25 g/mol
LogP2.44
Rot. Bonds3

About 3-thiocyanatobuta-1,3-dien-2-yl thiocyanate

3-thiocyanatobuta-1,3-dien-2-yl thiocyanate (PubChem CID 10487314) has the molecular formula C6H4N2S2 and a molecular weight of 168.25 g/mol. Its IUPAC name is 3-thiocyanatobuta-1,3-dien-2-yl thiocyanate.

Molecular Properties

Compound Name3-thiocyanatobuta-1,3-dien-2-yl thiocyanate
PubChem CID10487314
Molecular FormulaC6H4N2S2
Molecular Weight168.25 g/mol
Exact Mass167.98
IUPAC Name3-thiocyanatobuta-1,3-dien-2-yl thiocyanate
SMILESC=C(SC#N)C(=C)SC#N
InChIInChI=1S/C6H4N2S2/c1-5(9-3-7)6(2)10-4-8/h1-2H2
InChIKeyCXTQMRAVCWIXDO-UHFFFAOYSA-N
XLogP2.44
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.25
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-thiocyanatoethenyl thiocyanate
CID 21285649
thiocyanatoformic acid
CID 139367397
ethene;2-methylidenepropanedinitrile
CID 161415961
potassium;sodium;hydride;thiocyanato thiocyanate
CID 173357519
2-methylprop-2-enenitrile
CID 86246555
cyano thiocyanate;propa-1,2-diene
CID 175076355
S-cyano butanethioate
CID 126542025
S-cyano 2-[2-(1-fluoroethenyl)phenyl]ethanethioate
CID 143455199
sodium;2,3-dichloroprop-1-ene;thiocyanate
CID 174736995
1-thiocyanatobutyl 2-methylprop-2-enoate
CID 143220371
methyl thiocyanate
CID 11168
silver cyano thiocyanate
CID 161081862

Frequently Asked Questions

What is the IUPAC name of 3-thiocyanatobuta-1,3-dien-2-yl thiocyanate?
The IUPAC name of 3-thiocyanatobuta-1,3-dien-2-yl thiocyanate (CID 10487314) is 3-thiocyanatobuta-1,3-dien-2-yl thiocyanate.
What is the SMILES notation for 3-thiocyanatobuta-1,3-dien-2-yl thiocyanate?
The canonical SMILES for 3-thiocyanatobuta-1,3-dien-2-yl thiocyanate is C=C(SC#N)C(=C)SC#N.
What is the InChIKey of 3-thiocyanatobuta-1,3-dien-2-yl thiocyanate?
The InChIKey is CXTQMRAVCWIXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2S2/c1-5(9-3-7)6(2)10-4-8/h1-2H2.
What are the key properties of 3-thiocyanatobuta-1,3-dien-2-yl thiocyanate?
3-thiocyanatobuta-1,3-dien-2-yl thiocyanate has a molecular weight of 168.25 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiocyanatobuta-1,3-dien-2-yl thiocyanate is sourced from PubChem (CID 10487314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).