N-(5-methylhexyl)thiolane-2-carboxamide

C12H23NOS — CID 71250254

IUPACN-(5-methylhexyl)thiolane-2-carboxamide
SMILESCC(C)CCCCNC(=O)C1CCCS1
InChIInChI=1S/C12H23NOS/c1-10(2)6-3-4-8-13-12(14)11-7-5-9-15-11/h10-11H,3-9H2,1-2H3,(H,13,14)
InChIKeyAXCCRJIZMXWVIB-UHFFFAOYSA-N
MW229.39 g/mol
LogP2.82
Rot. Bonds6

About N-(5-methylhexyl)thiolane-2-carboxamide

N-(5-methylhexyl)thiolane-2-carboxamide (PubChem CID 71250254) has the molecular formula C12H23NOS and a molecular weight of 229.39 g/mol. Its IUPAC name is N-(5-methylhexyl)thiolane-2-carboxamide.

Molecular Properties

Compound NameN-(5-methylhexyl)thiolane-2-carboxamide
PubChem CID71250254
Molecular FormulaC12H23NOS
Molecular Weight229.39 g/mol
Exact Mass229.15
IUPAC NameN-(5-methylhexyl)thiolane-2-carboxamide
SMILESCC(C)CCCCNC(=O)C1CCCS1
InChIInChI=1S/C12H23NOS/c1-10(2)6-3-4-8-13-12(14)11-7-5-9-15-11/h10-11H,3-9H2,1-2H3,(H,13,14)
InChIKeyAXCCRJIZMXWVIB-UHFFFAOYSA-N
XLogP2.82
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.39
LogP ≤ 52.82
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-(5-methylhexyl)thiolane-2-carboxamide?
The IUPAC name of N-(5-methylhexyl)thiolane-2-carboxamide (CID 71250254) is N-(5-methylhexyl)thiolane-2-carboxamide.
What is the SMILES notation for N-(5-methylhexyl)thiolane-2-carboxamide?
The canonical SMILES for N-(5-methylhexyl)thiolane-2-carboxamide is CC(C)CCCCNC(=O)C1CCCS1.
What is the InChIKey of N-(5-methylhexyl)thiolane-2-carboxamide?
The InChIKey is AXCCRJIZMXWVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NOS/c1-10(2)6-3-4-8-13-12(14)11-7-5-9-15-11/h10-11H,3-9H2,1-2H3,(H,13,14).
What are the key properties of N-(5-methylhexyl)thiolane-2-carboxamide?
N-(5-methylhexyl)thiolane-2-carboxamide has a molecular weight of 229.39 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methylhexyl)thiolane-2-carboxamide is sourced from PubChem (CID 71250254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).