[2-(3-chlorothiophen-2-yl)-2-oxoethyl] thiocyanate

C7H4ClNOS2 — CID 18526226

IUPAC[2-(3-chlorothiophen-2-yl)-2-oxoethyl] thiocyanate
SMILESN#CSCC(=O)c1sccc1Cl
InChIInChI=1S/C7H4ClNOS2/c8-5-1-2-12-7(5)6(10)3-11-4-9/h1-2H,3H2
InChIKeyNWWCEVLYKLMRQZ-UHFFFAOYSA-N
MW217.70 g/mol
LogP2.80
Rot. Bonds3

About [2-(3-chlorothiophen-2-yl)-2-oxoethyl] thiocyanate

[2-(3-chlorothiophen-2-yl)-2-oxoethyl] thiocyanate (PubChem CID 18526226) has the molecular formula C7H4ClNOS2 and a molecular weight of 217.70 g/mol. Its IUPAC name is [2-(3-chlorothiophen-2-yl)-2-oxoethyl] thiocyanate.

Molecular Properties

Compound Name[2-(3-chlorothiophen-2-yl)-2-oxoethyl] thiocyanate
PubChem CID18526226
Molecular FormulaC7H4ClNOS2
Molecular Weight217.70 g/mol
Exact Mass216.94
IUPAC Name[2-(3-chlorothiophen-2-yl)-2-oxoethyl] thiocyanate
SMILESN#CSCC(=O)c1sccc1Cl
InChIInChI=1S/C7H4ClNOS2/c8-5-1-2-12-7(5)6(10)3-11-4-9/h1-2H,3H2
InChIKeyNWWCEVLYKLMRQZ-UHFFFAOYSA-N
XLogP2.80
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.70
LogP ≤ 52.80
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

1-(3-chlorothiophen-2-yl)-2-methylsulfanylethanone
CID 80645182
2-butan-2-ylsulfanyl-1-(3-chlorothiophen-2-yl)ethanone
CID 107359344
1-(3-chlorothiophen-2-yl)pent-3-yn-1-one
CID 114964884
1-(3-chlorothiophen-2-yl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide
CID 2767321
3-amino-1-(3-chlorothiophen-2-yl)-4-methylpentan-1-one
CID 107361549
1-(3-chlorothiophen-2-yl)-2-(3,4-dichlorophenyl)ethanone
CID 80529728
1-(3-chlorothiophen-2-yl)-2-(5-chlorothiophen-2-yl)ethanone
CID 114967489
1-(3-chlorothiophen-2-yl)-3,4,4-trimethylpentan-1-one
CID 80529884
1-(3-chlorothiophen-2-yl)-2-cycloheptylethanone
CID 114457393
3-amino-1-(3-chlorothiophen-2-yl)-4,4-dimethylpentan-1-one
CID 107361556
3-chloro-N-(3-cyanopentan-3-yl)thiophene-2-carboxamide
CID 80644116
3-chloro-N-(4-cyanobutyl)thiophene-2-carboxamide
CID 80645274

Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorothiophen-2-yl)-2-oxoethyl] thiocyanate?
The IUPAC name of [2-(3-chlorothiophen-2-yl)-2-oxoethyl] thiocyanate (CID 18526226) is [2-(3-chlorothiophen-2-yl)-2-oxoethyl] thiocyanate.
What is the SMILES notation for [2-(3-chlorothiophen-2-yl)-2-oxoethyl] thiocyanate?
The canonical SMILES for [2-(3-chlorothiophen-2-yl)-2-oxoethyl] thiocyanate is N#CSCC(=O)c1sccc1Cl.
What is the InChIKey of [2-(3-chlorothiophen-2-yl)-2-oxoethyl] thiocyanate?
The InChIKey is NWWCEVLYKLMRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClNOS2/c8-5-1-2-12-7(5)6(10)3-11-4-9/h1-2H,3H2.
What are the key properties of [2-(3-chlorothiophen-2-yl)-2-oxoethyl] thiocyanate?
[2-(3-chlorothiophen-2-yl)-2-oxoethyl] thiocyanate has a molecular weight of 217.70 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chlorothiophen-2-yl)-2-oxoethyl] thiocyanate is sourced from PubChem (CID 18526226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).