[3,4-dichloro-5-(thiadiazol-4-yl)thiophen-2-yl]methyl thiocyanate

C8H3Cl2N3S3 — CID 169490522

IUPAC[3,4-dichloro-5-(thiadiazol-4-yl)thiophen-2-yl]methyl thiocyanate
SMILESN#CSCc1sc(-c2csnn2)c(Cl)c1Cl
InChIInChI=1S/C8H3Cl2N3S3/c9-6-5(2-14-3-11)16-8(7(6)10)4-1-15-13-12-4/h1H,2H2
InChIKeyWCSNMZJYLKDHLQ-UHFFFAOYSA-N
MW308.24 g/mol
LogP4.29
Rot. Bonds3

About [3,4-dichloro-5-(thiadiazol-4-yl)thiophen-2-yl]methyl thiocyanate

[3,4-dichloro-5-(thiadiazol-4-yl)thiophen-2-yl]methyl thiocyanate (PubChem CID 169490522) has the molecular formula C8H3Cl2N3S3 and a molecular weight of 308.24 g/mol. Its IUPAC name is [3,4-dichloro-5-(thiadiazol-4-yl)thiophen-2-yl]methyl thiocyanate.

Molecular Properties

Compound Name[3,4-dichloro-5-(thiadiazol-4-yl)thiophen-2-yl]methyl thiocyanate
PubChem CID169490522
Molecular FormulaC8H3Cl2N3S3
Molecular Weight308.24 g/mol
Exact Mass306.89
IUPAC Name[3,4-dichloro-5-(thiadiazol-4-yl)thiophen-2-yl]methyl thiocyanate
SMILESN#CSCc1sc(-c2csnn2)c(Cl)c1Cl
InChIInChI=1S/C8H3Cl2N3S3/c9-6-5(2-14-3-11)16-8(7(6)10)4-1-15-13-12-4/h1H,2H2
InChIKeyWCSNMZJYLKDHLQ-UHFFFAOYSA-N
XLogP4.29
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.24
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,4-dichloro-5-(thiadiazol-4-yl)thiophen-2-yl]methyl thiocyanate?
The IUPAC name of [3,4-dichloro-5-(thiadiazol-4-yl)thiophen-2-yl]methyl thiocyanate (CID 169490522) is [3,4-dichloro-5-(thiadiazol-4-yl)thiophen-2-yl]methyl thiocyanate.
What is the SMILES notation for [3,4-dichloro-5-(thiadiazol-4-yl)thiophen-2-yl]methyl thiocyanate?
The canonical SMILES for [3,4-dichloro-5-(thiadiazol-4-yl)thiophen-2-yl]methyl thiocyanate is N#CSCc1sc(-c2csnn2)c(Cl)c1Cl.
What is the InChIKey of [3,4-dichloro-5-(thiadiazol-4-yl)thiophen-2-yl]methyl thiocyanate?
The InChIKey is WCSNMZJYLKDHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Cl2N3S3/c9-6-5(2-14-3-11)16-8(7(6)10)4-1-15-13-12-4/h1H,2H2.
What are the key properties of [3,4-dichloro-5-(thiadiazol-4-yl)thiophen-2-yl]methyl thiocyanate?
[3,4-dichloro-5-(thiadiazol-4-yl)thiophen-2-yl]methyl thiocyanate has a molecular weight of 308.24 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-dichloro-5-(thiadiazol-4-yl)thiophen-2-yl]methyl thiocyanate is sourced from PubChem (CID 169490522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).