N-butyl-N-methyl-12-sulfanyldodecanamide

C17H35NOS — CID 125471401

IUPACN-butyl-N-methyl-12-sulfanyldodecanamide
SMILESCCCCN(C)C(=O)CCCCCCCCCCCS
InChIInChI=1S/C17H35NOS/c1-3-4-15-18(2)17(19)14-12-10-8-6-5-7-9-11-13-16-20/h20H,3-16H2,1-2H3
InChIKeyPEIHXWOFHYNAES-UHFFFAOYSA-N
MW301.54 g/mol
LogP5.08
Rot. Bonds14

About N-butyl-N-methyl-12-sulfanyldodecanamide

N-butyl-N-methyl-12-sulfanyldodecanamide (PubChem CID 125471401) has the molecular formula C17H35NOS and a molecular weight of 301.54 g/mol. Its IUPAC name is N-butyl-N-methyl-12-sulfanyldodecanamide.

Molecular Properties

Compound NameN-butyl-N-methyl-12-sulfanyldodecanamide
PubChem CID125471401
Molecular FormulaC17H35NOS
Molecular Weight301.54 g/mol
Exact Mass301.24
IUPAC NameN-butyl-N-methyl-12-sulfanyldodecanamide
SMILESCCCCN(C)C(=O)CCCCCCCCCCCS
InChIInChI=1S/C17H35NOS/c1-3-4-15-18(2)17(19)14-12-10-8-6-5-7-9-11-13-16-20/h20H,3-16H2,1-2H3
InChIKeyPEIHXWOFHYNAES-UHFFFAOYSA-N
XLogP5.08
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.54
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-methyl-12-sulfanyldodecanamide?
The IUPAC name of N-butyl-N-methyl-12-sulfanyldodecanamide (CID 125471401) is N-butyl-N-methyl-12-sulfanyldodecanamide.
What is the SMILES notation for N-butyl-N-methyl-12-sulfanyldodecanamide?
The canonical SMILES for N-butyl-N-methyl-12-sulfanyldodecanamide is CCCCN(C)C(=O)CCCCCCCCCCCS.
What is the InChIKey of N-butyl-N-methyl-12-sulfanyldodecanamide?
The InChIKey is PEIHXWOFHYNAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NOS/c1-3-4-15-18(2)17(19)14-12-10-8-6-5-7-9-11-13-16-20/h20H,3-16H2,1-2H3.
What are the key properties of N-butyl-N-methyl-12-sulfanyldodecanamide?
N-butyl-N-methyl-12-sulfanyldodecanamide has a molecular weight of 301.54 g/mol, XLogP of 5.08, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-methyl-12-sulfanyldodecanamide is sourced from PubChem (CID 125471401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).