N-[(2-methylthiolan-2-yl)methyl]pent-4-en-1-amine

C11H21NS — CID 80723223

IUPACN-[(2-methylthiolan-2-yl)methyl]pent-4-en-1-amine
SMILESC=CCCCNCC1(C)CCCS1
InChIInChI=1S/C11H21NS/c1-3-4-5-8-12-10-11(2)7-6-9-13-11/h3,12H,1,4-10H2,2H3
InChIKeySANMRIWACBNKCY-UHFFFAOYSA-N
MW199.36 g/mol
LogP2.83
Rot. Bonds6

About N-[(2-methylthiolan-2-yl)methyl]pent-4-en-1-amine

N-[(2-methylthiolan-2-yl)methyl]pent-4-en-1-amine (PubChem CID 80723223) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is N-[(2-methylthiolan-2-yl)methyl]pent-4-en-1-amine.

Molecular Properties

Compound NameN-[(2-methylthiolan-2-yl)methyl]pent-4-en-1-amine
PubChem CID80723223
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC NameN-[(2-methylthiolan-2-yl)methyl]pent-4-en-1-amine
SMILESC=CCCCNCC1(C)CCCS1
InChIInChI=1S/C11H21NS/c1-3-4-5-8-12-10-11(2)7-6-9-13-11/h3,12H,1,4-10H2,2H3
InChIKeySANMRIWACBNKCY-UHFFFAOYSA-N
XLogP2.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 52.83
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methylthiolan-2-yl)methyl]pent-4-en-1-amine?
The IUPAC name of N-[(2-methylthiolan-2-yl)methyl]pent-4-en-1-amine (CID 80723223) is N-[(2-methylthiolan-2-yl)methyl]pent-4-en-1-amine.
What is the SMILES notation for N-[(2-methylthiolan-2-yl)methyl]pent-4-en-1-amine?
The canonical SMILES for N-[(2-methylthiolan-2-yl)methyl]pent-4-en-1-amine is C=CCCCNCC1(C)CCCS1.
What is the InChIKey of N-[(2-methylthiolan-2-yl)methyl]pent-4-en-1-amine?
The InChIKey is SANMRIWACBNKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NS/c1-3-4-5-8-12-10-11(2)7-6-9-13-11/h3,12H,1,4-10H2,2H3.
What are the key properties of N-[(2-methylthiolan-2-yl)methyl]pent-4-en-1-amine?
N-[(2-methylthiolan-2-yl)methyl]pent-4-en-1-amine has a molecular weight of 199.36 g/mol, XLogP of 2.83, 6 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]pent-4-en-1-amine is sourced from PubChem (CID 80723223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).