1-[3-[(sulfanylamino)methyl]azetidin-1-yl]prop-2-en-1-one

C7H12N2OS — CID 167098401

IUPAC1-[3-[(sulfanylamino)methyl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(CNS)C1
InChIInChI=1S/C7H12N2OS/c1-2-7(10)9-4-6(5-9)3-8-11/h2,6,8,11H,1,3-5H2
InChIKeyPJAAPQSRXMNVQI-UHFFFAOYSA-N
MW172.25 g/mol
LogP0.07
Rot. Bonds3

About 1-[3-[(sulfanylamino)methyl]azetidin-1-yl]prop-2-en-1-one

1-[3-[(sulfanylamino)methyl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 167098401) has the molecular formula C7H12N2OS and a molecular weight of 172.25 g/mol. Its IUPAC name is 1-[3-[(sulfanylamino)methyl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[(sulfanylamino)methyl]azetidin-1-yl]prop-2-en-1-one
PubChem CID167098401
Molecular FormulaC7H12N2OS
Molecular Weight172.25 g/mol
Exact Mass172.07
IUPAC Name1-[3-[(sulfanylamino)methyl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(CNS)C1
InChIInChI=1S/C7H12N2OS/c1-2-7(10)9-4-6(5-9)3-8-11/h2,6,8,11H,1,3-5H2
InChIKeyPJAAPQSRXMNVQI-UHFFFAOYSA-N
XLogP0.07
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(sulfanylamino)methyl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[(sulfanylamino)methyl]azetidin-1-yl]prop-2-en-1-one (CID 167098401) is 1-[3-[(sulfanylamino)methyl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[(sulfanylamino)methyl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[(sulfanylamino)methyl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(CNS)C1.
What is the InChIKey of 1-[3-[(sulfanylamino)methyl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is PJAAPQSRXMNVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2OS/c1-2-7(10)9-4-6(5-9)3-8-11/h2,6,8,11H,1,3-5H2.
What are the key properties of 1-[3-[(sulfanylamino)methyl]azetidin-1-yl]prop-2-en-1-one?
1-[3-[(sulfanylamino)methyl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 172.25 g/mol, XLogP of 0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(sulfanylamino)methyl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167098401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).