2-(3-aminobutylsulfanyl)-N-prop-2-enylacetamide

C9H18N2OS — CID 66232827

IUPAC2-(3-aminobutylsulfanyl)-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSCCC(C)N
InChIInChI=1S/C9H18N2OS/c1-3-5-11-9(12)7-13-6-4-8(2)10/h3,8H,1,4-7,10H2,2H3,(H,11,12)
InChIKeyDIDCEERXWNOZDI-UHFFFAOYSA-N
MW202.32 g/mol
LogP0.76
Rot. Bonds7

About 2-(3-aminobutylsulfanyl)-N-prop-2-enylacetamide

2-(3-aminobutylsulfanyl)-N-prop-2-enylacetamide (PubChem CID 66232827) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is 2-(3-aminobutylsulfanyl)-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-(3-aminobutylsulfanyl)-N-prop-2-enylacetamide
PubChem CID66232827
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC Name2-(3-aminobutylsulfanyl)-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSCCC(C)N
InChIInChI=1S/C9H18N2OS/c1-3-5-11-9(12)7-13-6-4-8(2)10/h3,8H,1,4-7,10H2,2H3,(H,11,12)
InChIKeyDIDCEERXWNOZDI-UHFFFAOYSA-N
XLogP0.76
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 50.76
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 2-(3-aminobutylsulfanyl)-N-prop-2-enylacetamide?
The IUPAC name of 2-(3-aminobutylsulfanyl)-N-prop-2-enylacetamide (CID 66232827) is 2-(3-aminobutylsulfanyl)-N-prop-2-enylacetamide.
What is the SMILES notation for 2-(3-aminobutylsulfanyl)-N-prop-2-enylacetamide?
The canonical SMILES for 2-(3-aminobutylsulfanyl)-N-prop-2-enylacetamide is C=CCNC(=O)CSCCC(C)N.
What is the InChIKey of 2-(3-aminobutylsulfanyl)-N-prop-2-enylacetamide?
The InChIKey is DIDCEERXWNOZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS/c1-3-5-11-9(12)7-13-6-4-8(2)10/h3,8H,1,4-7,10H2,2H3,(H,11,12).
What are the key properties of 2-(3-aminobutylsulfanyl)-N-prop-2-enylacetamide?
2-(3-aminobutylsulfanyl)-N-prop-2-enylacetamide has a molecular weight of 202.32 g/mol, XLogP of 0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminobutylsulfanyl)-N-prop-2-enylacetamide is sourced from PubChem (CID 66232827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).