1-(3-azido-4-sulfanylphenyl)-2-phenylethanone

C14H11N3OS — CID 174251380

IUPAC1-(3-azido-4-sulfanylphenyl)-2-phenylethanone
SMILES[N-]=[N+]=Nc1cc(C(=O)Cc2ccccc2)ccc1S
InChIInChI=1S/C14H11N3OS/c15-17-16-12-9-11(6-7-14(12)19)13(18)8-10-4-2-1-3-5-10/h1-7,9,19H,8H2
InChIKeyWYRDYRSJFNBXMU-UHFFFAOYSA-N
MW269.33 g/mol
LogP4.34
Rot. Bonds4

About 1-(3-azido-4-sulfanylphenyl)-2-phenylethanone

1-(3-azido-4-sulfanylphenyl)-2-phenylethanone (PubChem CID 174251380) has the molecular formula C14H11N3OS and a molecular weight of 269.33 g/mol. Its IUPAC name is 1-(3-azido-4-sulfanylphenyl)-2-phenylethanone.

Molecular Properties

Compound Name1-(3-azido-4-sulfanylphenyl)-2-phenylethanone
PubChem CID174251380
Molecular FormulaC14H11N3OS
Molecular Weight269.33 g/mol
Exact Mass269.06
IUPAC Name1-(3-azido-4-sulfanylphenyl)-2-phenylethanone
SMILES[N-]=[N+]=Nc1cc(C(=O)Cc2ccccc2)ccc1S
InChIInChI=1S/C14H11N3OS/c15-17-16-12-9-11(6-7-14(12)19)13(18)8-10-4-2-1-3-5-10/h1-7,9,19H,8H2
InChIKeyWYRDYRSJFNBXMU-UHFFFAOYSA-N
XLogP4.34
TPSA65.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-azidophenyl)-1-phenylethanone;methane
CID 167655289
1-(3-iodophenyl)-2-phenylethanone
CID 24723883
1-(4-bromo-3-chlorophenyl)-2-phenylethanone
CID 81296102
1-(4-iodophenyl)-2-phenylethanone
CID 24723884
1,2-diphenylethanone;diphenylmethanone
CID 141067729
1-azido-3-phenylpropan-2-one
CID 14872260
1-(4-ethylphenyl)-2-phenylethanone
CID 2758882
benzyl N-[2-(2-azido-4-carbonochloridoylphenyl)ethyl]carbamate
CID 57177360
1-dibenzofuran-2-yl-2-phenylethanone
CID 15691957
4-(2-phenylacetyl)-2-(trifluoromethyl)benzonitrile
CID 141303846
1-azido-2-(2-phenylethyl)benzene
CID 10059466
1-[4-(2-iodoethyl)phenyl]-2-phenylethanone
CID 20645066

Frequently Asked Questions

What is the IUPAC name of 1-(3-azido-4-sulfanylphenyl)-2-phenylethanone?
The IUPAC name of 1-(3-azido-4-sulfanylphenyl)-2-phenylethanone (CID 174251380) is 1-(3-azido-4-sulfanylphenyl)-2-phenylethanone.
What is the SMILES notation for 1-(3-azido-4-sulfanylphenyl)-2-phenylethanone?
The canonical SMILES for 1-(3-azido-4-sulfanylphenyl)-2-phenylethanone is [N-]=[N+]=Nc1cc(C(=O)Cc2ccccc2)ccc1S.
What is the InChIKey of 1-(3-azido-4-sulfanylphenyl)-2-phenylethanone?
The InChIKey is WYRDYRSJFNBXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3OS/c15-17-16-12-9-11(6-7-14(12)19)13(18)8-10-4-2-1-3-5-10/h1-7,9,19H,8H2.
What are the key properties of 1-(3-azido-4-sulfanylphenyl)-2-phenylethanone?
1-(3-azido-4-sulfanylphenyl)-2-phenylethanone has a molecular weight of 269.33 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azido-4-sulfanylphenyl)-2-phenylethanone is sourced from PubChem (CID 174251380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).