1-ethylsulfanyl-N-prop-1-en-2-ylbut-3-en-2-amine

C9H17NS — CID 154973210

IUPAC1-ethylsulfanyl-N-prop-1-en-2-ylbut-3-en-2-amine
SMILESC=CC(CSCC)NC(=C)C
InChIInChI=1S/C9H17NS/c1-5-9(7-11-6-2)10-8(3)4/h5,9-10H,1,3,6-7H2,2,4H3
InChIKeyUGXBNAXFXRNPBW-UHFFFAOYSA-N
MW171.31 g/mol
LogP2.42
Rot. Bonds6

About 1-ethylsulfanyl-N-prop-1-en-2-ylbut-3-en-2-amine

1-ethylsulfanyl-N-prop-1-en-2-ylbut-3-en-2-amine (PubChem CID 154973210) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 1-ethylsulfanyl-N-prop-1-en-2-ylbut-3-en-2-amine.

Molecular Properties

Compound Name1-ethylsulfanyl-N-prop-1-en-2-ylbut-3-en-2-amine
PubChem CID154973210
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name1-ethylsulfanyl-N-prop-1-en-2-ylbut-3-en-2-amine
SMILESC=CC(CSCC)NC(=C)C
InChIInChI=1S/C9H17NS/c1-5-9(7-11-6-2)10-8(3)4/h5,9-10H,1,3,6-7H2,2,4H3
InChIKeyUGXBNAXFXRNPBW-UHFFFAOYSA-N
XLogP2.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-N-prop-1-en-2-ylbut-3-en-2-amine?
The IUPAC name of 1-ethylsulfanyl-N-prop-1-en-2-ylbut-3-en-2-amine (CID 154973210) is 1-ethylsulfanyl-N-prop-1-en-2-ylbut-3-en-2-amine.
What is the SMILES notation for 1-ethylsulfanyl-N-prop-1-en-2-ylbut-3-en-2-amine?
The canonical SMILES for 1-ethylsulfanyl-N-prop-1-en-2-ylbut-3-en-2-amine is C=CC(CSCC)NC(=C)C.
What is the InChIKey of 1-ethylsulfanyl-N-prop-1-en-2-ylbut-3-en-2-amine?
The InChIKey is UGXBNAXFXRNPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-5-9(7-11-6-2)10-8(3)4/h5,9-10H,1,3,6-7H2,2,4H3.
What are the key properties of 1-ethylsulfanyl-N-prop-1-en-2-ylbut-3-en-2-amine?
1-ethylsulfanyl-N-prop-1-en-2-ylbut-3-en-2-amine has a molecular weight of 171.31 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-N-prop-1-en-2-ylbut-3-en-2-amine is sourced from PubChem (CID 154973210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).