N-ethyl-N-(3-methylsulfanylpropyl)prop-2-enamide

C9H17NOS — CID 170167916

IUPACN-ethyl-N-(3-methylsulfanylpropyl)prop-2-enamide
SMILESC=CC(=O)N(CC)CCCSC
InChIInChI=1S/C9H17NOS/c1-4-9(11)10(5-2)7-6-8-12-3/h4H,1,5-8H2,2-3H3
InChIKeyHMCNIXQVUNENCG-UHFFFAOYSA-N
MW187.31 g/mol
LogP1.77
Rot. Bonds6

About N-ethyl-N-(3-methylsulfanylpropyl)prop-2-enamide

N-ethyl-N-(3-methylsulfanylpropyl)prop-2-enamide (PubChem CID 170167916) has the molecular formula C9H17NOS and a molecular weight of 187.31 g/mol. Its IUPAC name is N-ethyl-N-(3-methylsulfanylpropyl)prop-2-enamide.

Molecular Properties

Compound NameN-ethyl-N-(3-methylsulfanylpropyl)prop-2-enamide
PubChem CID170167916
Molecular FormulaC9H17NOS
Molecular Weight187.31 g/mol
Exact Mass187.10
IUPAC NameN-ethyl-N-(3-methylsulfanylpropyl)prop-2-enamide
SMILESC=CC(=O)N(CC)CCCSC
InChIInChI=1S/C9H17NOS/c1-4-9(11)10(5-2)7-6-8-12-3/h4H,1,5-8H2,2-3H3
InChIKeyHMCNIXQVUNENCG-UHFFFAOYSA-N
XLogP1.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(3-methylsulfanylpropyl)prop-2-enamide?
The IUPAC name of N-ethyl-N-(3-methylsulfanylpropyl)prop-2-enamide (CID 170167916) is N-ethyl-N-(3-methylsulfanylpropyl)prop-2-enamide.
What is the SMILES notation for N-ethyl-N-(3-methylsulfanylpropyl)prop-2-enamide?
The canonical SMILES for N-ethyl-N-(3-methylsulfanylpropyl)prop-2-enamide is C=CC(=O)N(CC)CCCSC.
What is the InChIKey of N-ethyl-N-(3-methylsulfanylpropyl)prop-2-enamide?
The InChIKey is HMCNIXQVUNENCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NOS/c1-4-9(11)10(5-2)7-6-8-12-3/h4H,1,5-8H2,2-3H3.
What are the key properties of N-ethyl-N-(3-methylsulfanylpropyl)prop-2-enamide?
N-ethyl-N-(3-methylsulfanylpropyl)prop-2-enamide has a molecular weight of 187.31 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(3-methylsulfanylpropyl)prop-2-enamide is sourced from PubChem (CID 170167916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).