3-[2-(but-3-en-2-ylamino)ethylsulfanyl]propan-1-ol

C9H19NOS — CID 106310181

IUPAC3-[2-(but-3-en-2-ylamino)ethylsulfanyl]propan-1-ol
SMILESC=CC(C)NCCSCCCO
InChIInChI=1S/C9H19NOS/c1-3-9(2)10-5-8-12-7-4-6-11/h3,9-11H,1,4-8H2,2H3
InChIKeyLCVCTUOKFWJCSL-UHFFFAOYSA-N
MW189.32 g/mol
LogP1.27
Rot. Bonds8

About 3-[2-(but-3-en-2-ylamino)ethylsulfanyl]propan-1-ol

3-[2-(but-3-en-2-ylamino)ethylsulfanyl]propan-1-ol (PubChem CID 106310181) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is 3-[2-(but-3-en-2-ylamino)ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-(but-3-en-2-ylamino)ethylsulfanyl]propan-1-ol
PubChem CID106310181
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC Name3-[2-(but-3-en-2-ylamino)ethylsulfanyl]propan-1-ol
SMILESC=CC(C)NCCSCCCO
InChIInChI=1S/C9H19NOS/c1-3-9(2)10-5-8-12-7-4-6-11/h3,9-11H,1,4-8H2,2H3
InChIKeyLCVCTUOKFWJCSL-UHFFFAOYSA-N
XLogP1.27
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.32
LogP ≤ 51.27
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'}

Analyze 3-[2-(but-3-en-2-ylamino)ethylsulfanyl]propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(but-3-en-2-ylamino)ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-(but-3-en-2-ylamino)ethylsulfanyl]propan-1-ol (CID 106310181) is 3-[2-(but-3-en-2-ylamino)ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-(but-3-en-2-ylamino)ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-(but-3-en-2-ylamino)ethylsulfanyl]propan-1-ol is C=CC(C)NCCSCCCO.
What is the InChIKey of 3-[2-(but-3-en-2-ylamino)ethylsulfanyl]propan-1-ol?
The InChIKey is LCVCTUOKFWJCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS/c1-3-9(2)10-5-8-12-7-4-6-11/h3,9-11H,1,4-8H2,2H3.
What are the key properties of 3-[2-(but-3-en-2-ylamino)ethylsulfanyl]propan-1-ol?
3-[2-(but-3-en-2-ylamino)ethylsulfanyl]propan-1-ol has a molecular weight of 189.32 g/mol, XLogP of 1.27, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(but-3-en-2-ylamino)ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 106310181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).