(2S,3S)-2-methyl-4-nitro-3-thiophen-2-ylbutanal

C9H11NO3S — CID 16733559

IUPAC(2S,3S)-2-methyl-4-nitro-3-thiophen-2-ylbutanal
SMILESC[C@H](C=O)[C@@H](C[N+](=O)[O-])c1cccs1
InChIInChI=1S/C9H11NO3S/c1-7(6-11)8(5-10(12)13)9-3-2-4-14-9/h2-4,6-8H,5H2,1H3/t7-,8-/m1/s1
InChIKeyRPGWUWDZQKSGHL-HTQZYQBOSA-N
MW213.26 g/mol
LogP1.94
Rot. Bonds5

About (2S,3S)-2-methyl-4-nitro-3-thiophen-2-ylbutanal

(2S,3S)-2-methyl-4-nitro-3-thiophen-2-ylbutanal (PubChem CID 16733559) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is (2S,3S)-2-methyl-4-nitro-3-thiophen-2-ylbutanal.

Molecular Properties

Compound Name(2S,3S)-2-methyl-4-nitro-3-thiophen-2-ylbutanal
PubChem CID16733559
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name(2S,3S)-2-methyl-4-nitro-3-thiophen-2-ylbutanal
SMILESC[C@H](C=O)[C@@H](C[N+](=O)[O-])c1cccs1
InChIInChI=1S/C9H11NO3S/c1-7(6-11)8(5-10(12)13)9-3-2-4-14-9/h2-4,6-8H,5H2,1H3/t7-,8-/m1/s1
InChIKeyRPGWUWDZQKSGHL-HTQZYQBOSA-N
XLogP1.94
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3S)-2-methyl-4-nitro-3-thiophen-2-ylbutanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-methyl-4-nitro-3-thiophen-2-ylbutanal?
The IUPAC name of (2S,3S)-2-methyl-4-nitro-3-thiophen-2-ylbutanal (CID 16733559) is (2S,3S)-2-methyl-4-nitro-3-thiophen-2-ylbutanal.
What is the SMILES notation for (2S,3S)-2-methyl-4-nitro-3-thiophen-2-ylbutanal?
The canonical SMILES for (2S,3S)-2-methyl-4-nitro-3-thiophen-2-ylbutanal is C[C@H](C=O)[C@@H](C[N+](=O)[O-])c1cccs1.
What is the InChIKey of (2S,3S)-2-methyl-4-nitro-3-thiophen-2-ylbutanal?
The InChIKey is RPGWUWDZQKSGHL-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-7(6-11)8(5-10(12)13)9-3-2-4-14-9/h2-4,6-8H,5H2,1H3/t7-,8-/m1/s1.
What are the key properties of (2S,3S)-2-methyl-4-nitro-3-thiophen-2-ylbutanal?
(2S,3S)-2-methyl-4-nitro-3-thiophen-2-ylbutanal has a molecular weight of 213.26 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-methyl-4-nitro-3-thiophen-2-ylbutanal is sourced from PubChem (CID 16733559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).