N-[3-(2-methylpropylsulfanyl)propyl]oxolane-3-carboxamide

C12H23NO2S — CID 71909305

IUPACN-[3-(2-methylpropylsulfanyl)propyl]oxolane-3-carboxamide
SMILESCC(C)CSCCCNC(=O)C1CCOC1
InChIInChI=1S/C12H23NO2S/c1-10(2)9-16-7-3-5-13-12(14)11-4-6-15-8-11/h10-11H,3-9H2,1-2H3,(H,13,14)
InChIKeyUHOKOBJORKQEFN-UHFFFAOYSA-N
MW245.39 g/mol
LogP1.92
Rot. Bonds7

About N-[3-(2-methylpropylsulfanyl)propyl]oxolane-3-carboxamide

N-[3-(2-methylpropylsulfanyl)propyl]oxolane-3-carboxamide (PubChem CID 71909305) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is N-[3-(2-methylpropylsulfanyl)propyl]oxolane-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2-methylpropylsulfanyl)propyl]oxolane-3-carboxamide
PubChem CID71909305
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC NameN-[3-(2-methylpropylsulfanyl)propyl]oxolane-3-carboxamide
SMILESCC(C)CSCCCNC(=O)C1CCOC1
InChIInChI=1S/C12H23NO2S/c1-10(2)9-16-7-3-5-13-12(14)11-4-6-15-8-11/h10-11H,3-9H2,1-2H3,(H,13,14)
InChIKeyUHOKOBJORKQEFN-UHFFFAOYSA-N
XLogP1.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylpropylsulfanyl)propyl]oxolane-3-carboxamide?
The IUPAC name of N-[3-(2-methylpropylsulfanyl)propyl]oxolane-3-carboxamide (CID 71909305) is N-[3-(2-methylpropylsulfanyl)propyl]oxolane-3-carboxamide.
What is the SMILES notation for N-[3-(2-methylpropylsulfanyl)propyl]oxolane-3-carboxamide?
The canonical SMILES for N-[3-(2-methylpropylsulfanyl)propyl]oxolane-3-carboxamide is CC(C)CSCCCNC(=O)C1CCOC1.
What is the InChIKey of N-[3-(2-methylpropylsulfanyl)propyl]oxolane-3-carboxamide?
The InChIKey is UHOKOBJORKQEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-10(2)9-16-7-3-5-13-12(14)11-4-6-15-8-11/h10-11H,3-9H2,1-2H3,(H,13,14).
What are the key properties of N-[3-(2-methylpropylsulfanyl)propyl]oxolane-3-carboxamide?
N-[3-(2-methylpropylsulfanyl)propyl]oxolane-3-carboxamide has a molecular weight of 245.39 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylpropylsulfanyl)propyl]oxolane-3-carboxamide is sourced from PubChem (CID 71909305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).