3-(pent-3-ynylsulfanylmethyl)azetidine

C9H15NS — CID 104808094

IUPAC3-(pent-3-ynylsulfanylmethyl)azetidine
SMILESCC#CCCSCC1CNC1
InChIInChI=1S/C9H15NS/c1-2-3-4-5-11-8-9-6-10-7-9/h9-10H,4-8H2,1H3
InChIKeyBOKJUXWQQVAUQW-UHFFFAOYSA-N
MW169.29 g/mol
LogP1.35
Rot. Bonds4

About 3-(pent-3-ynylsulfanylmethyl)azetidine

3-(pent-3-ynylsulfanylmethyl)azetidine (PubChem CID 104808094) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is 3-(pent-3-ynylsulfanylmethyl)azetidine.

Molecular Properties

Compound Name3-(pent-3-ynylsulfanylmethyl)azetidine
PubChem CID104808094
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC Name3-(pent-3-ynylsulfanylmethyl)azetidine
SMILESCC#CCCSCC1CNC1
InChIInChI=1S/C9H15NS/c1-2-3-4-5-11-8-9-6-10-7-9/h9-10H,4-8H2,1H3
InChIKeyBOKJUXWQQVAUQW-UHFFFAOYSA-N
XLogP1.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(pent-3-ynylsulfanylmethyl)azetidine?
The IUPAC name of 3-(pent-3-ynylsulfanylmethyl)azetidine (CID 104808094) is 3-(pent-3-ynylsulfanylmethyl)azetidine.
What is the SMILES notation for 3-(pent-3-ynylsulfanylmethyl)azetidine?
The canonical SMILES for 3-(pent-3-ynylsulfanylmethyl)azetidine is CC#CCCSCC1CNC1.
What is the InChIKey of 3-(pent-3-ynylsulfanylmethyl)azetidine?
The InChIKey is BOKJUXWQQVAUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NS/c1-2-3-4-5-11-8-9-6-10-7-9/h9-10H,4-8H2,1H3.
What are the key properties of 3-(pent-3-ynylsulfanylmethyl)azetidine?
3-(pent-3-ynylsulfanylmethyl)azetidine has a molecular weight of 169.29 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pent-3-ynylsulfanylmethyl)azetidine is sourced from PubChem (CID 104808094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).