N-butyl-2-methyl-3-sulfanylpropanamide

C8H17NOS — CID 72947095

IUPACN-butyl-2-methyl-3-sulfanylpropanamide
SMILESCCCCNC(=O)C(C)CS
InChIInChI=1S/C8H17NOS/c1-3-4-5-9-8(10)7(2)6-11/h7,11H,3-6H2,1-2H3,(H,9,10)
InChIKeyBYFKTQSULOZXJY-UHFFFAOYSA-N
MW175.30 g/mol
LogP1.47
Rot. Bonds5

About N-butyl-2-methyl-3-sulfanylpropanamide

N-butyl-2-methyl-3-sulfanylpropanamide (PubChem CID 72947095) has the molecular formula C8H17NOS and a molecular weight of 175.30 g/mol. Its IUPAC name is N-butyl-2-methyl-3-sulfanylpropanamide.

Molecular Properties

Compound NameN-butyl-2-methyl-3-sulfanylpropanamide
PubChem CID72947095
Molecular FormulaC8H17NOS
Molecular Weight175.30 g/mol
Exact Mass175.10
IUPAC NameN-butyl-2-methyl-3-sulfanylpropanamide
SMILESCCCCNC(=O)C(C)CS
InChIInChI=1S/C8H17NOS/c1-3-4-5-9-8(10)7(2)6-11/h7,11H,3-6H2,1-2H3,(H,9,10)
InChIKeyBYFKTQSULOZXJY-UHFFFAOYSA-N
XLogP1.47
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 51.47
H-Bond Donors ≤ 52
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-2-methyl-3-sulfanylpropanamide?
The IUPAC name of N-butyl-2-methyl-3-sulfanylpropanamide (CID 72947095) is N-butyl-2-methyl-3-sulfanylpropanamide.
What is the SMILES notation for N-butyl-2-methyl-3-sulfanylpropanamide?
The canonical SMILES for N-butyl-2-methyl-3-sulfanylpropanamide is CCCCNC(=O)C(C)CS.
What is the InChIKey of N-butyl-2-methyl-3-sulfanylpropanamide?
The InChIKey is BYFKTQSULOZXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NOS/c1-3-4-5-9-8(10)7(2)6-11/h7,11H,3-6H2,1-2H3,(H,9,10).
What are the key properties of N-butyl-2-methyl-3-sulfanylpropanamide?
N-butyl-2-methyl-3-sulfanylpropanamide has a molecular weight of 175.30 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-methyl-3-sulfanylpropanamide is sourced from PubChem (CID 72947095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).