(3-formylthiophen-2-yl) N-tert-butylcarbamate

C10H13NO3S — CID 87350608

IUPAC(3-formylthiophen-2-yl) N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)Oc1sccc1C=O
InChIInChI=1S/C10H13NO3S/c1-10(2,3)11-9(13)14-8-7(6-12)4-5-15-8/h4-6H,1-3H3,(H,11,13)
InChIKeyRDZBZNYHIQWTSC-UHFFFAOYSA-N
MW227.28 g/mol
LogP2.45
Rot. Bonds2

About (3-formylthiophen-2-yl) N-tert-butylcarbamate

(3-formylthiophen-2-yl) N-tert-butylcarbamate (PubChem CID 87350608) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is (3-formylthiophen-2-yl) N-tert-butylcarbamate.

Molecular Properties

Compound Name(3-formylthiophen-2-yl) N-tert-butylcarbamate
PubChem CID87350608
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name(3-formylthiophen-2-yl) N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)Oc1sccc1C=O
InChIInChI=1S/C10H13NO3S/c1-10(2,3)11-9(13)14-8-7(6-12)4-5-15-8/h4-6H,1-3H3,(H,11,13)
InChIKeyRDZBZNYHIQWTSC-UHFFFAOYSA-N
XLogP2.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-formylthiophen-2-yl) N-tert-butylcarbamate?
The IUPAC name of (3-formylthiophen-2-yl) N-tert-butylcarbamate (CID 87350608) is (3-formylthiophen-2-yl) N-tert-butylcarbamate.
What is the SMILES notation for (3-formylthiophen-2-yl) N-tert-butylcarbamate?
The canonical SMILES for (3-formylthiophen-2-yl) N-tert-butylcarbamate is CC(C)(C)NC(=O)Oc1sccc1C=O.
What is the InChIKey of (3-formylthiophen-2-yl) N-tert-butylcarbamate?
The InChIKey is RDZBZNYHIQWTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-10(2,3)11-9(13)14-8-7(6-12)4-5-15-8/h4-6H,1-3H3,(H,11,13).
What are the key properties of (3-formylthiophen-2-yl) N-tert-butylcarbamate?
(3-formylthiophen-2-yl) N-tert-butylcarbamate has a molecular weight of 227.28 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-formylthiophen-2-yl) N-tert-butylcarbamate is sourced from PubChem (CID 87350608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).