(E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]but-2-enamide

C9H17NO2S — CID 103801044

IUPAC(E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]but-2-enamide
SMILESC/C=C/C(=O)NCCSCCCO
InChIInChI=1S/C9H17NO2S/c1-2-4-9(12)10-5-8-13-7-3-6-11/h2,4,11H,3,5-8H2,1H3,(H,10,12)/b4-2+
InChIKeyJZTUXRMSCVACPI-DUXPYHPUSA-N
MW203.31 g/mol
LogP0.79
Rot. Bonds7

About (E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]but-2-enamide

(E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]but-2-enamide (PubChem CID 103801044) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is (E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]but-2-enamide
PubChem CID103801044
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name(E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]but-2-enamide
SMILESC/C=C/C(=O)NCCSCCCO
InChIInChI=1S/C9H17NO2S/c1-2-4-9(12)10-5-8-13-7-3-6-11/h2,4,11H,3,5-8H2,1H3,(H,10,12)/b4-2+
InChIKeyJZTUXRMSCVACPI-DUXPYHPUSA-N
XLogP0.79
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methylpropanamide
CID 103767304
(E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 103801130
(E)-N-(5-methylsulfanylpentyl)but-2-enamide
CID 104920081
2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]pentanamide
CID 103950544
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methylpentanamide
CID 103767537
2-(ethylamino)-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide
CID 106310997
2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylbutanamide
CID 106310842
(E)-N-pent-4-enylbut-2-enamide
CID 122404178
N-[5-(methylamino)pentyl]but-2-enamide
CID 91428426
(E)-N-[2-[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylethyl]but-2-enamide
CID 146634485
2-[acetyl(methyl)amino]-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide
CID 103767866
2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]butanediamide
CID 103950547

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]but-2-enamide?
The IUPAC name of (E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]but-2-enamide (CID 103801044) is (E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]but-2-enamide.
What is the SMILES notation for (E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]but-2-enamide?
The canonical SMILES for (E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]but-2-enamide is C/C=C/C(=O)NCCSCCCO.
What is the InChIKey of (E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]but-2-enamide?
The InChIKey is JZTUXRMSCVACPI-DUXPYHPUSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-2-4-9(12)10-5-8-13-7-3-6-11/h2,4,11H,3,5-8H2,1H3,(H,10,12)/b4-2+.
What are the key properties of (E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]but-2-enamide?
(E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]but-2-enamide has a molecular weight of 203.31 g/mol, XLogP of 0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]but-2-enamide is sourced from PubChem (CID 103801044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).