3-(4-hydroxybutylsulfanyl)-N-methylpropanamide

C8H17NO2S — CID 58290211

IUPAC3-(4-hydroxybutylsulfanyl)-N-methylpropanamide
SMILESCNC(=O)CCSCCCCO
InChIInChI=1S/C8H17NO2S/c1-9-8(11)4-7-12-6-3-2-5-10/h10H,2-7H2,1H3,(H,9,11)
InChIKeyAKKNRVXCCPKFHB-UHFFFAOYSA-N
MW191.30 g/mol
LogP0.63
Rot. Bonds7

About 3-(4-hydroxybutylsulfanyl)-N-methylpropanamide

3-(4-hydroxybutylsulfanyl)-N-methylpropanamide (PubChem CID 58290211) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is 3-(4-hydroxybutylsulfanyl)-N-methylpropanamide.

Molecular Properties

Compound Name3-(4-hydroxybutylsulfanyl)-N-methylpropanamide
PubChem CID58290211
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name3-(4-hydroxybutylsulfanyl)-N-methylpropanamide
SMILESCNC(=O)CCSCCCCO
InChIInChI=1S/C8H17NO2S/c1-9-8(11)4-7-12-6-3-2-5-10/h10H,2-7H2,1H3,(H,9,11)
InChIKeyAKKNRVXCCPKFHB-UHFFFAOYSA-N
XLogP0.63
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 50.63
H-Bond Donors ≤ 52
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 3-(4-hydroxybutylsulfanyl)-N-methylpropanamide?
The IUPAC name of 3-(4-hydroxybutylsulfanyl)-N-methylpropanamide (CID 58290211) is 3-(4-hydroxybutylsulfanyl)-N-methylpropanamide.
What is the SMILES notation for 3-(4-hydroxybutylsulfanyl)-N-methylpropanamide?
The canonical SMILES for 3-(4-hydroxybutylsulfanyl)-N-methylpropanamide is CNC(=O)CCSCCCCO.
What is the InChIKey of 3-(4-hydroxybutylsulfanyl)-N-methylpropanamide?
The InChIKey is AKKNRVXCCPKFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-9-8(11)4-7-12-6-3-2-5-10/h10H,2-7H2,1H3,(H,9,11).
What are the key properties of 3-(4-hydroxybutylsulfanyl)-N-methylpropanamide?
3-(4-hydroxybutylsulfanyl)-N-methylpropanamide has a molecular weight of 191.30 g/mol, XLogP of 0.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybutylsulfanyl)-N-methylpropanamide is sourced from PubChem (CID 58290211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).