N-(hydroxymethyl)-N-(4-oxopentyl)-3-propylsulfanylbutanamide

C13H25NO3S — CID 89011611

IUPACN-(hydroxymethyl)-N-(4-oxopentyl)-3-propylsulfanylbutanamide
SMILESCCCSC(C)CC(=O)N(CO)CCCC(C)=O
InChIInChI=1S/C13H25NO3S/c1-4-8-18-12(3)9-13(17)14(10-15)7-5-6-11(2)16/h12,15H,4-10H2,1-3H3
InChIKeyJVBLCIGSNOZWHV-UHFFFAOYSA-N
MW275.41 g/mol
LogP2.06
Rot. Bonds10

About N-(hydroxymethyl)-N-(4-oxopentyl)-3-propylsulfanylbutanamide

N-(hydroxymethyl)-N-(4-oxopentyl)-3-propylsulfanylbutanamide (PubChem CID 89011611) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is N-(hydroxymethyl)-N-(4-oxopentyl)-3-propylsulfanylbutanamide.

Molecular Properties

Compound NameN-(hydroxymethyl)-N-(4-oxopentyl)-3-propylsulfanylbutanamide
PubChem CID89011611
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC NameN-(hydroxymethyl)-N-(4-oxopentyl)-3-propylsulfanylbutanamide
SMILESCCCSC(C)CC(=O)N(CO)CCCC(C)=O
InChIInChI=1S/C13H25NO3S/c1-4-8-18-12(3)9-13(17)14(10-15)7-5-6-11(2)16/h12,15H,4-10H2,1-3H3
InChIKeyJVBLCIGSNOZWHV-UHFFFAOYSA-N
XLogP2.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(hydroxymethyl)-N-(4-oxopentyl)-3-propylsulfanylbutanamide?
The IUPAC name of N-(hydroxymethyl)-N-(4-oxopentyl)-3-propylsulfanylbutanamide (CID 89011611) is N-(hydroxymethyl)-N-(4-oxopentyl)-3-propylsulfanylbutanamide.
What is the SMILES notation for N-(hydroxymethyl)-N-(4-oxopentyl)-3-propylsulfanylbutanamide?
The canonical SMILES for N-(hydroxymethyl)-N-(4-oxopentyl)-3-propylsulfanylbutanamide is CCCSC(C)CC(=O)N(CO)CCCC(C)=O.
What is the InChIKey of N-(hydroxymethyl)-N-(4-oxopentyl)-3-propylsulfanylbutanamide?
The InChIKey is JVBLCIGSNOZWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-4-8-18-12(3)9-13(17)14(10-15)7-5-6-11(2)16/h12,15H,4-10H2,1-3H3.
What are the key properties of N-(hydroxymethyl)-N-(4-oxopentyl)-3-propylsulfanylbutanamide?
N-(hydroxymethyl)-N-(4-oxopentyl)-3-propylsulfanylbutanamide has a molecular weight of 275.41 g/mol, XLogP of 2.06, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(hydroxymethyl)-N-(4-oxopentyl)-3-propylsulfanylbutanamide is sourced from PubChem (CID 89011611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).