2-[1-(4-bromothiophen-2-yl)-2-nitroethyl]sulfanyl-N,N-diethylacetamide

C12H17BrN2O3S2 — CID 70038766

IUPAC2-[1-(4-bromothiophen-2-yl)-2-nitroethyl]sulfanyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSC(C[N+](=O)[O-])c1cc(Br)cs1
InChIInChI=1S/C12H17BrN2O3S2/c1-3-14(4-2)12(16)8-20-11(6-15(17)18)10-5-9(13)7-19-10/h5,7,11H,3-4,6,8H2,1-2H3
InChIKeyHXSMWRJUJBCGLQ-UHFFFAOYSA-N
MW381.32 g/mol
LogP3.43
Rot. Bonds8

About 2-[1-(4-bromothiophen-2-yl)-2-nitroethyl]sulfanyl-N,N-diethylacetamide

2-[1-(4-bromothiophen-2-yl)-2-nitroethyl]sulfanyl-N,N-diethylacetamide (PubChem CID 70038766) has the molecular formula C12H17BrN2O3S2 and a molecular weight of 381.32 g/mol. Its IUPAC name is 2-[1-(4-bromothiophen-2-yl)-2-nitroethyl]sulfanyl-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[1-(4-bromothiophen-2-yl)-2-nitroethyl]sulfanyl-N,N-diethylacetamide
PubChem CID70038766
Molecular FormulaC12H17BrN2O3S2
Molecular Weight381.32 g/mol
Exact Mass379.99
IUPAC Name2-[1-(4-bromothiophen-2-yl)-2-nitroethyl]sulfanyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSC(C[N+](=O)[O-])c1cc(Br)cs1
InChIInChI=1S/C12H17BrN2O3S2/c1-3-14(4-2)12(16)8-20-11(6-15(17)18)10-5-9(13)7-19-10/h5,7,11H,3-4,6,8H2,1-2H3
InChIKeyHXSMWRJUJBCGLQ-UHFFFAOYSA-N
XLogP3.43
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.32
LogP ≤ 53.43
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromothiophen-2-yl)-2-nitroethyl]sulfanyl-N,N-diethylacetamide?
The IUPAC name of 2-[1-(4-bromothiophen-2-yl)-2-nitroethyl]sulfanyl-N,N-diethylacetamide (CID 70038766) is 2-[1-(4-bromothiophen-2-yl)-2-nitroethyl]sulfanyl-N,N-diethylacetamide.
What is the SMILES notation for 2-[1-(4-bromothiophen-2-yl)-2-nitroethyl]sulfanyl-N,N-diethylacetamide?
The canonical SMILES for 2-[1-(4-bromothiophen-2-yl)-2-nitroethyl]sulfanyl-N,N-diethylacetamide is CCN(CC)C(=O)CSC(C[N+](=O)[O-])c1cc(Br)cs1.
What is the InChIKey of 2-[1-(4-bromothiophen-2-yl)-2-nitroethyl]sulfanyl-N,N-diethylacetamide?
The InChIKey is HXSMWRJUJBCGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3S2/c1-3-14(4-2)12(16)8-20-11(6-15(17)18)10-5-9(13)7-19-10/h5,7,11H,3-4,6,8H2,1-2H3.
What are the key properties of 2-[1-(4-bromothiophen-2-yl)-2-nitroethyl]sulfanyl-N,N-diethylacetamide?
2-[1-(4-bromothiophen-2-yl)-2-nitroethyl]sulfanyl-N,N-diethylacetamide has a molecular weight of 381.32 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromothiophen-2-yl)-2-nitroethyl]sulfanyl-N,N-diethylacetamide is sourced from PubChem (CID 70038766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).