3-methylbutyl 3-amino-2-(2-methylpropyl)thiirane-2-carboxylate

C12H23NO2S — CID 163802241

IUPAC3-methylbutyl 3-amino-2-(2-methylpropyl)thiirane-2-carboxylate
SMILESCC(C)CCOC(=O)C1(CC(C)C)SC1N
InChIInChI=1S/C12H23NO2S/c1-8(2)5-6-15-11(14)12(7-9(3)4)10(13)16-12/h8-10H,5-7,13H2,1-4H3
InChIKeyNFZQTECTBHNAIH-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.39
Rot. Bonds6

About 3-methylbutyl 3-amino-2-(2-methylpropyl)thiirane-2-carboxylate

3-methylbutyl 3-amino-2-(2-methylpropyl)thiirane-2-carboxylate (PubChem CID 163802241) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 3-methylbutyl 3-amino-2-(2-methylpropyl)thiirane-2-carboxylate.

Molecular Properties

Compound Name3-methylbutyl 3-amino-2-(2-methylpropyl)thiirane-2-carboxylate
PubChem CID163802241
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name3-methylbutyl 3-amino-2-(2-methylpropyl)thiirane-2-carboxylate
SMILESCC(C)CCOC(=O)C1(CC(C)C)SC1N
InChIInChI=1S/C12H23NO2S/c1-8(2)5-6-15-11(14)12(7-9(3)4)10(13)16-12/h8-10H,5-7,13H2,1-4H3
InChIKeyNFZQTECTBHNAIH-UHFFFAOYSA-N
XLogP2.39
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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3-methylbutyl (Z)-but-2-enoate
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CID 10308226
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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 3-amino-2-(2-methylpropyl)thiirane-2-carboxylate?
The IUPAC name of 3-methylbutyl 3-amino-2-(2-methylpropyl)thiirane-2-carboxylate (CID 163802241) is 3-methylbutyl 3-amino-2-(2-methylpropyl)thiirane-2-carboxylate.
What is the SMILES notation for 3-methylbutyl 3-amino-2-(2-methylpropyl)thiirane-2-carboxylate?
The canonical SMILES for 3-methylbutyl 3-amino-2-(2-methylpropyl)thiirane-2-carboxylate is CC(C)CCOC(=O)C1(CC(C)C)SC1N.
What is the InChIKey of 3-methylbutyl 3-amino-2-(2-methylpropyl)thiirane-2-carboxylate?
The InChIKey is NFZQTECTBHNAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-8(2)5-6-15-11(14)12(7-9(3)4)10(13)16-12/h8-10H,5-7,13H2,1-4H3.
What are the key properties of 3-methylbutyl 3-amino-2-(2-methylpropyl)thiirane-2-carboxylate?
3-methylbutyl 3-amino-2-(2-methylpropyl)thiirane-2-carboxylate has a molecular weight of 245.39 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 3-amino-2-(2-methylpropyl)thiirane-2-carboxylate is sourced from PubChem (CID 163802241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).