(2-but-3-en-2-ylthiolan-2-yl)methanamine

C9H17NS — CID 126977439

IUPAC(2-but-3-en-2-ylthiolan-2-yl)methanamine
SMILESC=CC(C)C1(CN)CCCS1
InChIInChI=1S/C9H17NS/c1-3-8(2)9(7-10)5-4-6-11-9/h3,8H,1,4-7,10H2,2H3
InChIKeyHZNXGZKRRXZDFJ-UHFFFAOYSA-N
MW171.31 g/mol
LogP2.03
Rot. Bonds3

About (2-but-3-en-2-ylthiolan-2-yl)methanamine

(2-but-3-en-2-ylthiolan-2-yl)methanamine (PubChem CID 126977439) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is (2-but-3-en-2-ylthiolan-2-yl)methanamine.

Molecular Properties

Compound Name(2-but-3-en-2-ylthiolan-2-yl)methanamine
PubChem CID126977439
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name(2-but-3-en-2-ylthiolan-2-yl)methanamine
SMILESC=CC(C)C1(CN)CCCS1
InChIInChI=1S/C9H17NS/c1-3-8(2)9(7-10)5-4-6-11-9/h3,8H,1,4-7,10H2,2H3
InChIKeyHZNXGZKRRXZDFJ-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
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-but-3-en-2-ylthiolan-2-yl)methanamine?
The IUPAC name of (2-but-3-en-2-ylthiolan-2-yl)methanamine (CID 126977439) is (2-but-3-en-2-ylthiolan-2-yl)methanamine.
What is the SMILES notation for (2-but-3-en-2-ylthiolan-2-yl)methanamine?
The canonical SMILES for (2-but-3-en-2-ylthiolan-2-yl)methanamine is C=CC(C)C1(CN)CCCS1.
What is the InChIKey of (2-but-3-en-2-ylthiolan-2-yl)methanamine?
The InChIKey is HZNXGZKRRXZDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-3-8(2)9(7-10)5-4-6-11-9/h3,8H,1,4-7,10H2,2H3.
What are the key properties of (2-but-3-en-2-ylthiolan-2-yl)methanamine?
(2-but-3-en-2-ylthiolan-2-yl)methanamine has a molecular weight of 171.31 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-but-3-en-2-ylthiolan-2-yl)methanamine is sourced from PubChem (CID 126977439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).