(3R)-2,2-dimethyl-4-nitro-3-thiophen-2-ylbutanal

C10H13NO3S — CID 11322125

IUPAC(3R)-2,2-dimethyl-4-nitro-3-thiophen-2-ylbutanal
SMILESCC(C)(C=O)[C@H](C[N+](=O)[O-])c1cccs1
InChIInChI=1S/C10H13NO3S/c1-10(2,7-12)8(6-11(13)14)9-4-3-5-15-9/h3-5,7-8H,6H2,1-2H3/t8-/m1/s1
InChIKeyRSXVVMJBGJTOMG-MRVPVSSYSA-N
MW227.28 g/mol
LogP2.33
Rot. Bonds5

About (3R)-2,2-dimethyl-4-nitro-3-thiophen-2-ylbutanal

(3R)-2,2-dimethyl-4-nitro-3-thiophen-2-ylbutanal (PubChem CID 11322125) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is (3R)-2,2-dimethyl-4-nitro-3-thiophen-2-ylbutanal.

Molecular Properties

Compound Name(3R)-2,2-dimethyl-4-nitro-3-thiophen-2-ylbutanal
PubChem CID11322125
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name(3R)-2,2-dimethyl-4-nitro-3-thiophen-2-ylbutanal
SMILESCC(C)(C=O)[C@H](C[N+](=O)[O-])c1cccs1
InChIInChI=1S/C10H13NO3S/c1-10(2,7-12)8(6-11(13)14)9-4-3-5-15-9/h3-5,7-8H,6H2,1-2H3/t8-/m1/s1
InChIKeyRSXVVMJBGJTOMG-MRVPVSSYSA-N
XLogP2.33
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 52.33
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'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-2,2-dimethyl-4-nitro-3-thiophen-2-ylbutanal?
The IUPAC name of (3R)-2,2-dimethyl-4-nitro-3-thiophen-2-ylbutanal (CID 11322125) is (3R)-2,2-dimethyl-4-nitro-3-thiophen-2-ylbutanal.
What is the SMILES notation for (3R)-2,2-dimethyl-4-nitro-3-thiophen-2-ylbutanal?
The canonical SMILES for (3R)-2,2-dimethyl-4-nitro-3-thiophen-2-ylbutanal is CC(C)(C=O)[C@H](C[N+](=O)[O-])c1cccs1.
What is the InChIKey of (3R)-2,2-dimethyl-4-nitro-3-thiophen-2-ylbutanal?
The InChIKey is RSXVVMJBGJTOMG-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-10(2,7-12)8(6-11(13)14)9-4-3-5-15-9/h3-5,7-8H,6H2,1-2H3/t8-/m1/s1.
What are the key properties of (3R)-2,2-dimethyl-4-nitro-3-thiophen-2-ylbutanal?
(3R)-2,2-dimethyl-4-nitro-3-thiophen-2-ylbutanal has a molecular weight of 227.28 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2,2-dimethyl-4-nitro-3-thiophen-2-ylbutanal is sourced from PubChem (CID 11322125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).