4-azido-1-(4-sulfanylphenyl)butane-1,2-diol

C10H13N3O2S — CID 171878886

IUPAC4-azido-1-(4-sulfanylphenyl)butane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1ccc(S)cc1
InChIInChI=1S/C10H13N3O2S/c11-13-12-6-5-9(14)10(15)7-1-3-8(16)4-2-7/h1-4,9-10,14-16H,5-6H2
InChIKeyPWTKPVLKLSMJTK-UHFFFAOYSA-N
MW239.30 g/mol
LogP2.07
Rot. Bonds5

About 4-azido-1-(4-sulfanylphenyl)butane-1,2-diol

4-azido-1-(4-sulfanylphenyl)butane-1,2-diol (PubChem CID 171878886) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is 4-azido-1-(4-sulfanylphenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-azido-1-(4-sulfanylphenyl)butane-1,2-diol
PubChem CID171878886
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name4-azido-1-(4-sulfanylphenyl)butane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1ccc(S)cc1
InChIInChI=1S/C10H13N3O2S/c11-13-12-6-5-9(14)10(15)7-1-3-8(16)4-2-7/h1-4,9-10,14-16H,5-6H2
InChIKeyPWTKPVLKLSMJTK-UHFFFAOYSA-N
XLogP2.07
TPSA89.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

4-azido-1-(4-ethynylphenyl)butane-1,2-diol
CID 171879017
4-(4-azido-1,2-dihydroxybutyl)benzenesulfonyl fluoride
CID 171879781
4-azido-1-(4-chloro-3-hydroxyphenyl)butane-1,2-diol
CID 171879070
4-[4-(4-azido-1,2-dihydroxybutyl)phenyl]-4-oxobutanoic acid
CID 171880417
1-(4-amino-3-hydroxyphenyl)-4-azidobutane-1,2-diol
CID 171879233
4-azido-1-(2-methyl-4-pyridinyl)butane-1,2-diol
CID 171878958
4-azido-1-(4-bromo-3-fluorophenyl)butane-1,2-diol
CID 171880550
1-[2-amino-5-(4-azido-1,2-dihydroxybutyl)phenyl]ethanone
CID 171879950
4-azido-1-(2-chloropyrimidin-5-yl)butane-1,2-diol
CID 171878904
4-azido-1-(2-fluoropyrimidin-5-yl)butane-1,2-diol
CID 171878905
1-(2-aminopyrimidin-5-yl)-4-azidobutane-1,2-diol
CID 171878981
4-azido-1-(3-bromophenyl)butane-1,2-diol
CID 171880515

Frequently Asked Questions

What is the IUPAC name of 4-azido-1-(4-sulfanylphenyl)butane-1,2-diol?
The IUPAC name of 4-azido-1-(4-sulfanylphenyl)butane-1,2-diol (CID 171878886) is 4-azido-1-(4-sulfanylphenyl)butane-1,2-diol.
What is the SMILES notation for 4-azido-1-(4-sulfanylphenyl)butane-1,2-diol?
The canonical SMILES for 4-azido-1-(4-sulfanylphenyl)butane-1,2-diol is [N-]=[N+]=NCCC(O)C(O)c1ccc(S)cc1.
What is the InChIKey of 4-azido-1-(4-sulfanylphenyl)butane-1,2-diol?
The InChIKey is PWTKPVLKLSMJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c11-13-12-6-5-9(14)10(15)7-1-3-8(16)4-2-7/h1-4,9-10,14-16H,5-6H2.
What are the key properties of 4-azido-1-(4-sulfanylphenyl)butane-1,2-diol?
4-azido-1-(4-sulfanylphenyl)butane-1,2-diol has a molecular weight of 239.30 g/mol, XLogP of 2.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-1-(4-sulfanylphenyl)butane-1,2-diol is sourced from PubChem (CID 171878886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).