N-[(2-methylthiolan-2-yl)methyl]but-3-en-1-amine

C10H19NS — CID 80721859

IUPACN-[(2-methylthiolan-2-yl)methyl]but-3-en-1-amine
SMILESC=CCCNCC1(C)CCCS1
InChIInChI=1S/C10H19NS/c1-3-4-7-11-9-10(2)6-5-8-12-10/h3,11H,1,4-9H2,2H3
InChIKeyRJBUXAPTTCDEJN-UHFFFAOYSA-N
MW185.34 g/mol
LogP2.44
Rot. Bonds5

About N-[(2-methylthiolan-2-yl)methyl]but-3-en-1-amine

N-[(2-methylthiolan-2-yl)methyl]but-3-en-1-amine (PubChem CID 80721859) has the molecular formula C10H19NS and a molecular weight of 185.34 g/mol. Its IUPAC name is N-[(2-methylthiolan-2-yl)methyl]but-3-en-1-amine.

Molecular Properties

Compound NameN-[(2-methylthiolan-2-yl)methyl]but-3-en-1-amine
PubChem CID80721859
Molecular FormulaC10H19NS
Molecular Weight185.34 g/mol
Exact Mass185.12
IUPAC NameN-[(2-methylthiolan-2-yl)methyl]but-3-en-1-amine
SMILESC=CCCNCC1(C)CCCS1
InChIInChI=1S/C10H19NS/c1-3-4-7-11-9-10(2)6-5-8-12-10/h3,11H,1,4-9H2,2H3
InChIKeyRJBUXAPTTCDEJN-UHFFFAOYSA-N
XLogP2.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(2-methylthiolan-2-yl)methyl]but-3-en-1-amine 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 N-[(2-methylthiolan-2-yl)methyl]but-3-en-1-amine?
The IUPAC name of N-[(2-methylthiolan-2-yl)methyl]but-3-en-1-amine (CID 80721859) is N-[(2-methylthiolan-2-yl)methyl]but-3-en-1-amine.
What is the SMILES notation for N-[(2-methylthiolan-2-yl)methyl]but-3-en-1-amine?
The canonical SMILES for N-[(2-methylthiolan-2-yl)methyl]but-3-en-1-amine is C=CCCNCC1(C)CCCS1.
What is the InChIKey of N-[(2-methylthiolan-2-yl)methyl]but-3-en-1-amine?
The InChIKey is RJBUXAPTTCDEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NS/c1-3-4-7-11-9-10(2)6-5-8-12-10/h3,11H,1,4-9H2,2H3.
What are the key properties of N-[(2-methylthiolan-2-yl)methyl]but-3-en-1-amine?
N-[(2-methylthiolan-2-yl)methyl]but-3-en-1-amine has a molecular weight of 185.34 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylthiolan-2-yl)methyl]but-3-en-1-amine is sourced from PubChem (CID 80721859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).