2-methyl-N-(thiolan-3-ylmethyl)prop-2-en-1-amine

C9H17NS — CID 107132498

IUPAC2-methyl-N-(thiolan-3-ylmethyl)prop-2-en-1-amine
SMILESC=C(C)CNCC1CCSC1
InChIInChI=1S/C9H17NS/c1-8(2)5-10-6-9-3-4-11-7-9/h9-10H,1,3-7H2,2H3
InChIKeyKSUASBLPDDANPC-UHFFFAOYSA-N
MW171.31 g/mol
LogP1.91
Rot. Bonds4

About 2-methyl-N-(thiolan-3-ylmethyl)prop-2-en-1-amine

2-methyl-N-(thiolan-3-ylmethyl)prop-2-en-1-amine (PubChem CID 107132498) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 2-methyl-N-(thiolan-3-ylmethyl)prop-2-en-1-amine.

Molecular Properties

Compound Name2-methyl-N-(thiolan-3-ylmethyl)prop-2-en-1-amine
PubChem CID107132498
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name2-methyl-N-(thiolan-3-ylmethyl)prop-2-en-1-amine
SMILESC=C(C)CNCC1CCSC1
InChIInChI=1S/C9H17NS/c1-8(2)5-10-6-9-3-4-11-7-9/h9-10H,1,3-7H2,2H3
InChIKeyKSUASBLPDDANPC-UHFFFAOYSA-N
XLogP1.91
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 ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(thiolan-3-ylmethyl)prop-2-en-1-amine?
The IUPAC name of 2-methyl-N-(thiolan-3-ylmethyl)prop-2-en-1-amine (CID 107132498) is 2-methyl-N-(thiolan-3-ylmethyl)prop-2-en-1-amine.
What is the SMILES notation for 2-methyl-N-(thiolan-3-ylmethyl)prop-2-en-1-amine?
The canonical SMILES for 2-methyl-N-(thiolan-3-ylmethyl)prop-2-en-1-amine is C=C(C)CNCC1CCSC1.
What is the InChIKey of 2-methyl-N-(thiolan-3-ylmethyl)prop-2-en-1-amine?
The InChIKey is KSUASBLPDDANPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-8(2)5-10-6-9-3-4-11-7-9/h9-10H,1,3-7H2,2H3.
What are the key properties of 2-methyl-N-(thiolan-3-ylmethyl)prop-2-en-1-amine?
2-methyl-N-(thiolan-3-ylmethyl)prop-2-en-1-amine has a molecular weight of 171.31 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(thiolan-3-ylmethyl)prop-2-en-1-amine is sourced from PubChem (CID 107132498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).