N-[3-(2-methylpropylsulfanyl)propyl]cyclobutanecarboxamide

C12H23NOS — CID 75390121

IUPACN-[3-(2-methylpropylsulfanyl)propyl]cyclobutanecarboxamide
SMILESCC(C)CSCCCNC(=O)C1CCC1
InChIInChI=1S/C12H23NOS/c1-10(2)9-15-8-4-7-13-12(14)11-5-3-6-11/h10-11H,3-9H2,1-2H3,(H,13,14)
InChIKeyDBIUKBVZAFYVDZ-UHFFFAOYSA-N
MW229.39 g/mol
LogP2.68
Rot. Bonds7

About N-[3-(2-methylpropylsulfanyl)propyl]cyclobutanecarboxamide

N-[3-(2-methylpropylsulfanyl)propyl]cyclobutanecarboxamide (PubChem CID 75390121) has the molecular formula C12H23NOS and a molecular weight of 229.39 g/mol. Its IUPAC name is N-[3-(2-methylpropylsulfanyl)propyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-(2-methylpropylsulfanyl)propyl]cyclobutanecarboxamide
PubChem CID75390121
Molecular FormulaC12H23NOS
Molecular Weight229.39 g/mol
Exact Mass229.15
IUPAC NameN-[3-(2-methylpropylsulfanyl)propyl]cyclobutanecarboxamide
SMILESCC(C)CSCCCNC(=O)C1CCC1
InChIInChI=1S/C12H23NOS/c1-10(2)9-15-8-4-7-13-12(14)11-5-3-6-11/h10-11H,3-9H2,1-2H3,(H,13,14)
InChIKeyDBIUKBVZAFYVDZ-UHFFFAOYSA-N
XLogP2.68
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.39
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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]cyclobutanecarboxamide?
The IUPAC name of N-[3-(2-methylpropylsulfanyl)propyl]cyclobutanecarboxamide (CID 75390121) is N-[3-(2-methylpropylsulfanyl)propyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-(2-methylpropylsulfanyl)propyl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-(2-methylpropylsulfanyl)propyl]cyclobutanecarboxamide is CC(C)CSCCCNC(=O)C1CCC1.
What is the InChIKey of N-[3-(2-methylpropylsulfanyl)propyl]cyclobutanecarboxamide?
The InChIKey is DBIUKBVZAFYVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NOS/c1-10(2)9-15-8-4-7-13-12(14)11-5-3-6-11/h10-11H,3-9H2,1-2H3,(H,13,14).
What are the key properties of N-[3-(2-methylpropylsulfanyl)propyl]cyclobutanecarboxamide?
N-[3-(2-methylpropylsulfanyl)propyl]cyclobutanecarboxamide has a molecular weight of 229.39 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylpropylsulfanyl)propyl]cyclobutanecarboxamide is sourced from PubChem (CID 75390121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).