4-[(5-nitrothiophen-2-yl)methyl]thiomorpholine

C9H12N2O2S2 — CID 6456125

IUPAC4-[(5-nitrothiophen-2-yl)methyl]thiomorpholine
SMILESO=[N+]([O-])c1ccc(CN2CCSCC2)s1
InChIInChI=1S/C9H12N2O2S2/c12-11(13)9-2-1-8(15-9)7-10-3-5-14-6-4-10/h1-2H,3-7H2
InChIKeyKDEXSFJUFTYGEA-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.21
Rot. Bonds3

About 4-[(5-nitrothiophen-2-yl)methyl]thiomorpholine

4-[(5-nitrothiophen-2-yl)methyl]thiomorpholine (PubChem CID 6456125) has the molecular formula C9H12N2O2S2 and a molecular weight of 244.34 g/mol. Its IUPAC name is 4-[(5-nitrothiophen-2-yl)methyl]thiomorpholine.

Molecular Properties

Compound Name4-[(5-nitrothiophen-2-yl)methyl]thiomorpholine
PubChem CID6456125
Molecular FormulaC9H12N2O2S2
Molecular Weight244.34 g/mol
Exact Mass244.03
IUPAC Name4-[(5-nitrothiophen-2-yl)methyl]thiomorpholine
SMILESO=[N+]([O-])c1ccc(CN2CCSCC2)s1
InChIInChI=1S/C9H12N2O2S2/c12-11(13)9-2-1-8(15-9)7-10-3-5-14-6-4-10/h1-2H,3-7H2
InChIKeyKDEXSFJUFTYGEA-UHFFFAOYSA-N
XLogP2.21
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.21
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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Related Compounds

(E)-3-(5-nitrothiophen-2-yl)-1-(piperidin-1-yl)prop-2-en-1-one
CID 6115727
1-[(5-Nitro-2-thienyl)methyl]azepane
CID 763213
Bis(2-chloroethyl)-methyl-[(5-nitrothiophen-2-yl)methyl]azanium chloride
CID 11045880
1-[(5-Nitro-2-thienyl)methyl]-4-phenyl-piperazine
CID 127040798
1-Methyl-4-[(5-nitrothiophen-2-yl)methyl]-1,4-diazepane
CID 764264
N-ethyl-2-methyl-N-[(5-nitro-2-thienyl)methyl]-2-propen-1-amine
CID 677417
Cambridge id 5421362
CID 757325
1-[(5-Nitro-2-thienyl)methyl]pyrrolidine
CID 2845949
Cambridge id 5429559
CID 2846065
1-[(E)-1-(5-nitrothiophen-2-yl)hex-1-en-2-yl]pyrrolidine
CID 11119493
1-Methyl-4-[(5-nitro-2-thienyl)methyl]piperazine
CID 677232
2-(5-Nitrothiophen-2-yl)piperazine
CID 91310303

Frequently Asked Questions

What is the IUPAC name of 4-[(5-nitrothiophen-2-yl)methyl]thiomorpholine?
The IUPAC name of 4-[(5-nitrothiophen-2-yl)methyl]thiomorpholine (CID 6456125) is 4-[(5-nitrothiophen-2-yl)methyl]thiomorpholine.
What is the SMILES notation for 4-[(5-nitrothiophen-2-yl)methyl]thiomorpholine?
The canonical SMILES for 4-[(5-nitrothiophen-2-yl)methyl]thiomorpholine is O=[N+]([O-])c1ccc(CN2CCSCC2)s1.
What is the InChIKey of 4-[(5-nitrothiophen-2-yl)methyl]thiomorpholine?
The InChIKey is KDEXSFJUFTYGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S2/c12-11(13)9-2-1-8(15-9)7-10-3-5-14-6-4-10/h1-2H,3-7H2.
What are the key properties of 4-[(5-nitrothiophen-2-yl)methyl]thiomorpholine?
4-[(5-nitrothiophen-2-yl)methyl]thiomorpholine has a molecular weight of 244.34 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-nitrothiophen-2-yl)methyl]thiomorpholine is sourced from PubChem (CID 6456125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).