N-[2-(3-hydroxypropylsulfanyl)ethyl]pent-4-enamide

C10H19NO2S — CID 103767840

IUPACN-[2-(3-hydroxypropylsulfanyl)ethyl]pent-4-enamide
SMILESC=CCCC(=O)NCCSCCCO
InChIInChI=1S/C10H19NO2S/c1-2-3-5-10(13)11-6-9-14-8-4-7-12/h2,12H,1,3-9H2,(H,11,13)
InChIKeyVERXMVMPKONIFB-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.18
Rot. Bonds9

About N-[2-(3-hydroxypropylsulfanyl)ethyl]pent-4-enamide

N-[2-(3-hydroxypropylsulfanyl)ethyl]pent-4-enamide (PubChem CID 103767840) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is N-[2-(3-hydroxypropylsulfanyl)ethyl]pent-4-enamide.

Molecular Properties

Compound NameN-[2-(3-hydroxypropylsulfanyl)ethyl]pent-4-enamide
PubChem CID103767840
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC NameN-[2-(3-hydroxypropylsulfanyl)ethyl]pent-4-enamide
SMILESC=CCCC(=O)NCCSCCCO
InChIInChI=1S/C10H19NO2S/c1-2-3-5-10(13)11-6-9-14-8-4-7-12/h2,12H,1,3-9H2,(H,11,13)
InChIKeyVERXMVMPKONIFB-UHFFFAOYSA-N
XLogP1.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]pent-4-enamide?
The IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]pent-4-enamide (CID 103767840) is N-[2-(3-hydroxypropylsulfanyl)ethyl]pent-4-enamide.
What is the SMILES notation for N-[2-(3-hydroxypropylsulfanyl)ethyl]pent-4-enamide?
The canonical SMILES for N-[2-(3-hydroxypropylsulfanyl)ethyl]pent-4-enamide is C=CCCC(=O)NCCSCCCO.
What is the InChIKey of N-[2-(3-hydroxypropylsulfanyl)ethyl]pent-4-enamide?
The InChIKey is VERXMVMPKONIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-2-3-5-10(13)11-6-9-14-8-4-7-12/h2,12H,1,3-9H2,(H,11,13).
What are the key properties of N-[2-(3-hydroxypropylsulfanyl)ethyl]pent-4-enamide?
N-[2-(3-hydroxypropylsulfanyl)ethyl]pent-4-enamide has a molecular weight of 217.33 g/mol, XLogP of 1.18, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-hydroxypropylsulfanyl)ethyl]pent-4-enamide is sourced from PubChem (CID 103767840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).