[1-(5-chlorothiophen-2-yl)-2-nitroethyl] N,N-dimethylcarbamodithioate

C9H11ClN2O2S3 — CID 21324591

IUPAC[1-(5-chlorothiophen-2-yl)-2-nitroethyl] N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)SC(C[N+](=O)[O-])c1ccc(Cl)s1
InChIInChI=1S/C9H11ClN2O2S3/c1-11(2)9(15)17-7(5-12(13)14)6-3-4-8(10)16-6/h3-4,7H,5H2,1-2H3
InChIKeyMNIJEVLPRARVLA-UHFFFAOYSA-N
MW310.85 g/mol
LogP3.30
Rot. Bonds4

About [1-(5-chlorothiophen-2-yl)-2-nitroethyl] N,N-dimethylcarbamodithioate

[1-(5-chlorothiophen-2-yl)-2-nitroethyl] N,N-dimethylcarbamodithioate (PubChem CID 21324591) has the molecular formula C9H11ClN2O2S3 and a molecular weight of 310.85 g/mol. Its IUPAC name is [1-(5-chlorothiophen-2-yl)-2-nitroethyl] N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name[1-(5-chlorothiophen-2-yl)-2-nitroethyl] N,N-dimethylcarbamodithioate
PubChem CID21324591
Molecular FormulaC9H11ClN2O2S3
Molecular Weight310.85 g/mol
Exact Mass309.97
IUPAC Name[1-(5-chlorothiophen-2-yl)-2-nitroethyl] N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)SC(C[N+](=O)[O-])c1ccc(Cl)s1
InChIInChI=1S/C9H11ClN2O2S3/c1-11(2)9(15)17-7(5-12(13)14)6-3-4-8(10)16-6/h3-4,7H,5H2,1-2H3
InChIKeyMNIJEVLPRARVLA-UHFFFAOYSA-N
XLogP3.30
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.85
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(5-chlorothiophen-2-yl)-2-nitroethyl] N,N-dimethylcarbamodithioate?
The IUPAC name of [1-(5-chlorothiophen-2-yl)-2-nitroethyl] N,N-dimethylcarbamodithioate (CID 21324591) is [1-(5-chlorothiophen-2-yl)-2-nitroethyl] N,N-dimethylcarbamodithioate.
What is the SMILES notation for [1-(5-chlorothiophen-2-yl)-2-nitroethyl] N,N-dimethylcarbamodithioate?
The canonical SMILES for [1-(5-chlorothiophen-2-yl)-2-nitroethyl] N,N-dimethylcarbamodithioate is CN(C)C(=S)SC(C[N+](=O)[O-])c1ccc(Cl)s1.
What is the InChIKey of [1-(5-chlorothiophen-2-yl)-2-nitroethyl] N,N-dimethylcarbamodithioate?
The InChIKey is MNIJEVLPRARVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O2S3/c1-11(2)9(15)17-7(5-12(13)14)6-3-4-8(10)16-6/h3-4,7H,5H2,1-2H3.
What are the key properties of [1-(5-chlorothiophen-2-yl)-2-nitroethyl] N,N-dimethylcarbamodithioate?
[1-(5-chlorothiophen-2-yl)-2-nitroethyl] N,N-dimethylcarbamodithioate has a molecular weight of 310.85 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chlorothiophen-2-yl)-2-nitroethyl] N,N-dimethylcarbamodithioate is sourced from PubChem (CID 21324591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).