3-[(4-amino-3-sulfanylphenyl)methyl]oxetane-3-carbonitrile

C11H12N2OS — CID 116998451

IUPAC3-[(4-amino-3-sulfanylphenyl)methyl]oxetane-3-carbonitrile
SMILESN#CC1(Cc2ccc(N)c(S)c2)COC1
InChIInChI=1S/C11H12N2OS/c12-5-11(6-14-7-11)4-8-1-2-9(13)10(15)3-8/h1-3,15H,4,6-7,13H2
InChIKeyLSEGJKWXNDZQRX-UHFFFAOYSA-N
MW220.30 g/mol
LogP1.64
Rot. Bonds2

About 3-[(4-amino-3-sulfanylphenyl)methyl]oxetane-3-carbonitrile

3-[(4-amino-3-sulfanylphenyl)methyl]oxetane-3-carbonitrile (PubChem CID 116998451) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is 3-[(4-amino-3-sulfanylphenyl)methyl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[(4-amino-3-sulfanylphenyl)methyl]oxetane-3-carbonitrile
PubChem CID116998451
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Name3-[(4-amino-3-sulfanylphenyl)methyl]oxetane-3-carbonitrile
SMILESN#CC1(Cc2ccc(N)c(S)c2)COC1
InChIInChI=1S/C11H12N2OS/c12-5-11(6-14-7-11)4-8-1-2-9(13)10(15)3-8/h1-3,15H,4,6-7,13H2
InChIKeyLSEGJKWXNDZQRX-UHFFFAOYSA-N
XLogP1.64
TPSA59.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-3-sulfanylphenyl)methyl]oxetane-3-carbonitrile?
The IUPAC name of 3-[(4-amino-3-sulfanylphenyl)methyl]oxetane-3-carbonitrile (CID 116998451) is 3-[(4-amino-3-sulfanylphenyl)methyl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[(4-amino-3-sulfanylphenyl)methyl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[(4-amino-3-sulfanylphenyl)methyl]oxetane-3-carbonitrile is N#CC1(Cc2ccc(N)c(S)c2)COC1.
What is the InChIKey of 3-[(4-amino-3-sulfanylphenyl)methyl]oxetane-3-carbonitrile?
The InChIKey is LSEGJKWXNDZQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c12-5-11(6-14-7-11)4-8-1-2-9(13)10(15)3-8/h1-3,15H,4,6-7,13H2.
What are the key properties of 3-[(4-amino-3-sulfanylphenyl)methyl]oxetane-3-carbonitrile?
3-[(4-amino-3-sulfanylphenyl)methyl]oxetane-3-carbonitrile has a molecular weight of 220.30 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-3-sulfanylphenyl)methyl]oxetane-3-carbonitrile is sourced from PubChem (CID 116998451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).