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

C9H17NS — CID 80622006

IUPAC3-methyl-1-(thiolan-2-yl)but-3-en-1-amine
SMILESC=C(C)CC(N)C1CCCS1
InChIInChI=1S/C9H17NS/c1-7(2)6-8(10)9-4-3-5-11-9/h8-9H,1,3-6,10H2,2H3
InChIKeyGVNUYOJPGUFGSE-UHFFFAOYSA-N
MW171.31 g/mol
LogP2.18
Rot. Bonds3

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

3-methyl-1-(thiolan-2-yl)but-3-en-1-amine (PubChem CID 80622006) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 3-methyl-1-(thiolan-2-yl)but-3-en-1-amine.

Molecular Properties

Compound Name3-methyl-1-(thiolan-2-yl)but-3-en-1-amine
PubChem CID80622006
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name3-methyl-1-(thiolan-2-yl)but-3-en-1-amine
SMILESC=C(C)CC(N)C1CCCS1
InChIInChI=1S/C9H17NS/c1-7(2)6-8(10)9-4-3-5-11-9/h8-9H,1,3-6,10H2,2H3
InChIKeyGVNUYOJPGUFGSE-UHFFFAOYSA-N
XLogP2.18
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 52.18
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 3-methyl-1-(thiolan-2-yl)but-3-en-1-amine?
The IUPAC name of 3-methyl-1-(thiolan-2-yl)but-3-en-1-amine (CID 80622006) is 3-methyl-1-(thiolan-2-yl)but-3-en-1-amine.
What is the SMILES notation for 3-methyl-1-(thiolan-2-yl)but-3-en-1-amine?
The canonical SMILES for 3-methyl-1-(thiolan-2-yl)but-3-en-1-amine is C=C(C)CC(N)C1CCCS1.
What is the InChIKey of 3-methyl-1-(thiolan-2-yl)but-3-en-1-amine?
The InChIKey is GVNUYOJPGUFGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-7(2)6-8(10)9-4-3-5-11-9/h8-9H,1,3-6,10H2,2H3.
What are the key properties of 3-methyl-1-(thiolan-2-yl)but-3-en-1-amine?
3-methyl-1-(thiolan-2-yl)but-3-en-1-amine has a molecular weight of 171.31 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(thiolan-2-yl)but-3-en-1-amine is sourced from PubChem (CID 80622006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).