(Z)-N-methyl-4-(thiolan-3-yl)but-2-en-1-amine

C9H17NS — CID 117265727

IUPAC(Z)-N-methyl-4-(thiolan-3-yl)but-2-en-1-amine
SMILESCNC/C=C\CC1CCSC1
InChIInChI=1S/C9H17NS/c1-10-6-3-2-4-9-5-7-11-8-9/h2-3,9-10H,4-8H2,1H3/b3-2-
InChIKeyOCKLSNJDKAUQDY-IHWYPQMZSA-N
MW171.31 g/mol
LogP1.91
Rot. Bonds4

About (Z)-N-methyl-4-(thiolan-3-yl)but-2-en-1-amine

(Z)-N-methyl-4-(thiolan-3-yl)but-2-en-1-amine (PubChem CID 117265727) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is (Z)-N-methyl-4-(thiolan-3-yl)but-2-en-1-amine.

Molecular Properties

Compound Name(Z)-N-methyl-4-(thiolan-3-yl)but-2-en-1-amine
PubChem CID117265727
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name(Z)-N-methyl-4-(thiolan-3-yl)but-2-en-1-amine
SMILESCNC/C=C\CC1CCSC1
InChIInChI=1S/C9H17NS/c1-10-6-3-2-4-9-5-7-11-8-9/h2-3,9-10H,4-8H2,1H3/b3-2-
InChIKeyOCKLSNJDKAUQDY-IHWYPQMZSA-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 (Z)-N-methyl-4-(thiolan-3-yl)but-2-en-1-amine?
The IUPAC name of (Z)-N-methyl-4-(thiolan-3-yl)but-2-en-1-amine (CID 117265727) is (Z)-N-methyl-4-(thiolan-3-yl)but-2-en-1-amine.
What is the SMILES notation for (Z)-N-methyl-4-(thiolan-3-yl)but-2-en-1-amine?
The canonical SMILES for (Z)-N-methyl-4-(thiolan-3-yl)but-2-en-1-amine is CNC/C=C\CC1CCSC1.
What is the InChIKey of (Z)-N-methyl-4-(thiolan-3-yl)but-2-en-1-amine?
The InChIKey is OCKLSNJDKAUQDY-IHWYPQMZSA-N. The full InChI is InChI=1S/C9H17NS/c1-10-6-3-2-4-9-5-7-11-8-9/h2-3,9-10H,4-8H2,1H3/b3-2-.
What are the key properties of (Z)-N-methyl-4-(thiolan-3-yl)but-2-en-1-amine?
(Z)-N-methyl-4-(thiolan-3-yl)but-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 (Z)-N-methyl-4-(thiolan-3-yl)but-2-en-1-amine is sourced from PubChem (CID 117265727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).