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

C9H17NS — CID 80723238

IUPACN-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine
SMILESC=CCNCC1(C)CCCS1
InChIInChI=1S/C9H17NS/c1-3-6-10-8-9(2)5-4-7-11-9/h3,10H,1,4-8H2,2H3
InChIKeyMPJJHVJCWJJKDZ-UHFFFAOYSA-N
MW171.31 g/mol
LogP2.05
Rot. Bonds4

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

N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine (PubChem CID 80723238) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine
PubChem CID80723238
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC NameN-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine
SMILESC=CCNCC1(C)CCCS1
InChIInChI=1S/C9H17NS/c1-3-6-10-8-9(2)5-4-7-11-9/h3,10H,1,4-8H2,2H3
InChIKeyMPJJHVJCWJJKDZ-UHFFFAOYSA-N
XLogP2.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 52.05
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]prop-2-en-1-amine?
The IUPAC name of N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine (CID 80723238) is N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine?
The canonical SMILES for N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine is C=CCNCC1(C)CCCS1.
What is the InChIKey of N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine?
The InChIKey is MPJJHVJCWJJKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-3-6-10-8-9(2)5-4-7-11-9/h3,10H,1,4-8H2,2H3.
What are the key properties of N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine?
N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine has a molecular weight of 171.31 g/mol, XLogP of 2.05, 4 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]prop-2-en-1-amine is sourced from PubChem (CID 80723238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).