2-[pentan-3-yl-[2-(sulfanylmethyl)prop-2-enyl]amino]ethanol

C11H23NOS — CID 103073427

IUPAC2-[pentan-3-yl-[2-(sulfanylmethyl)prop-2-enyl]amino]ethanol
SMILESC=C(CS)CN(CCO)C(CC)CC
InChIInChI=1S/C11H23NOS/c1-4-11(5-2)12(6-7-13)8-10(3)9-14/h11,13-14H,3-9H2,1-2H3
InChIKeyKHTXQGBBDZBOLC-UHFFFAOYSA-N
MW217.38 g/mol
LogP1.96
Rot. Bonds8

About 2-[pentan-3-yl-[2-(sulfanylmethyl)prop-2-enyl]amino]ethanol

2-[pentan-3-yl-[2-(sulfanylmethyl)prop-2-enyl]amino]ethanol (PubChem CID 103073427) has the molecular formula C11H23NOS and a molecular weight of 217.38 g/mol. Its IUPAC name is 2-[pentan-3-yl-[2-(sulfanylmethyl)prop-2-enyl]amino]ethanol.

Molecular Properties

Compound Name2-[pentan-3-yl-[2-(sulfanylmethyl)prop-2-enyl]amino]ethanol
PubChem CID103073427
Molecular FormulaC11H23NOS
Molecular Weight217.38 g/mol
Exact Mass217.15
IUPAC Name2-[pentan-3-yl-[2-(sulfanylmethyl)prop-2-enyl]amino]ethanol
SMILESC=C(CS)CN(CCO)C(CC)CC
InChIInChI=1S/C11H23NOS/c1-4-11(5-2)12(6-7-13)8-10(3)9-14/h11,13-14H,3-9H2,1-2H3
InChIKeyKHTXQGBBDZBOLC-UHFFFAOYSA-N
XLogP1.96
TPSA23.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.38
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[pentan-3-yl-[2-(sulfanylmethyl)prop-2-enyl]amino]ethanol with MolForge

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

Launch Full Analysis

Related Compounds

2-[2-(chloromethyl)prop-2-enyl-pentan-3-ylamino]ethanol
CID 103067751
2-[methyl-[2-(sulfanylmethyl)prop-2-enyl]amino]ethanol
CID 103073312
N-ethyl-2-[2-hydroxyethyl(pentan-3-yl)amino]-N-(2-methylprop-2-enyl)acetamide
CID 62015880
2-[pentan-3-yl(9-sulfanylnonyl)amino]ethanol
CID 105344178
2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]prop-2-ene-1-thiol
CID 103073536
2-[2-hydroxyethyl(pentan-3-yl)amino]-N-propylacetamide
CID 62016057
2-[ethyl(2-hydroxyethyl)amino]butan-1-ol
CID 87456981
2-[2-hydroxyethyl(pentan-3-yl)amino]-1-pyrrolidin-1-ylethanone
CID 62016645
2-(diethylaminomethyl)prop-2-ene-1-thiol
CID 103073208
2-[[ethyl(methyl)amino]methyl]prop-2-ene-1-thiol
CID 103073267
2-[cyclopropylmethyl(pentan-3-yl)amino]ethanol
CID 62016472
2-[2-hydroxyethyl(pentan-3-yl)amino]-N-pentan-2-ylacetamide
CID 62016068

Frequently Asked Questions

What is the IUPAC name of 2-[pentan-3-yl-[2-(sulfanylmethyl)prop-2-enyl]amino]ethanol?
The IUPAC name of 2-[pentan-3-yl-[2-(sulfanylmethyl)prop-2-enyl]amino]ethanol (CID 103073427) is 2-[pentan-3-yl-[2-(sulfanylmethyl)prop-2-enyl]amino]ethanol.
What is the SMILES notation for 2-[pentan-3-yl-[2-(sulfanylmethyl)prop-2-enyl]amino]ethanol?
The canonical SMILES for 2-[pentan-3-yl-[2-(sulfanylmethyl)prop-2-enyl]amino]ethanol is C=C(CS)CN(CCO)C(CC)CC.
What is the InChIKey of 2-[pentan-3-yl-[2-(sulfanylmethyl)prop-2-enyl]amino]ethanol?
The InChIKey is KHTXQGBBDZBOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NOS/c1-4-11(5-2)12(6-7-13)8-10(3)9-14/h11,13-14H,3-9H2,1-2H3.
What are the key properties of 2-[pentan-3-yl-[2-(sulfanylmethyl)prop-2-enyl]amino]ethanol?
2-[pentan-3-yl-[2-(sulfanylmethyl)prop-2-enyl]amino]ethanol has a molecular weight of 217.38 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[pentan-3-yl-[2-(sulfanylmethyl)prop-2-enyl]amino]ethanol is sourced from PubChem (CID 103073427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).