4-azido-1-(2-chlorothiophen-3-yl)butane-1,2-diol

C8H10ClN3O2S — CID 171878862

IUPAC4-azido-1-(2-chlorothiophen-3-yl)butane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1ccsc1Cl
InChIInChI=1S/C8H10ClN3O2S/c9-8-5(2-4-15-8)7(14)6(13)1-3-11-12-10/h2,4,6-7,13-14H,1,3H2
InChIKeyXDTNYZDXXBMFPQ-UHFFFAOYSA-N
MW247.71 g/mol
LogP2.50
Rot. Bonds5

About 4-azido-1-(2-chlorothiophen-3-yl)butane-1,2-diol

4-azido-1-(2-chlorothiophen-3-yl)butane-1,2-diol (PubChem CID 171878862) has the molecular formula C8H10ClN3O2S and a molecular weight of 247.71 g/mol. Its IUPAC name is 4-azido-1-(2-chlorothiophen-3-yl)butane-1,2-diol.

Molecular Properties

Compound Name4-azido-1-(2-chlorothiophen-3-yl)butane-1,2-diol
PubChem CID171878862
Molecular FormulaC8H10ClN3O2S
Molecular Weight247.71 g/mol
Exact Mass247.02
IUPAC Name4-azido-1-(2-chlorothiophen-3-yl)butane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1ccsc1Cl
InChIInChI=1S/C8H10ClN3O2S/c9-8-5(2-4-15-8)7(14)6(13)1-3-11-12-10/h2,4,6-7,13-14H,1,3H2
InChIKeyXDTNYZDXXBMFPQ-UHFFFAOYSA-N
XLogP2.50
TPSA89.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.71
LogP ≤ 52.50
H-Bond Donors ≤ 52
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'}

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Related Compounds

4-azido-1-(3-methylthiophen-2-yl)butane-1,2-diol
CID 171878860
4-azido-1-(5-chloro-2-hydroxyphenyl)butane-1,2-diol
CID 171879065
4-azido-1-(2-chloro-5-hydroxyphenyl)butane-1,2-diol
CID 171879057
4-azido-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol
CID 171879350
4-azido-1-(2-propan-2-ylphenyl)butane-1,2-diol
CID 171879302
1-(4-amino-2,6-dichlorophenyl)-4-azidobutane-1,2-diol
CID 171879542
4-azido-1-(2-azidophenyl)butane-1,2-diol
CID 171879603
2-(4-azido-1,2-dihydroxybutyl)-4-chlorobenzaldehyde
CID 171879348
4-azido-1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)butane-1,2-diol
CID 171880596
4-azido-1-(2-chloropyrimidin-5-yl)butane-1,2-diol
CID 171878904
4-azido-1-(6-chloropyridazin-3-yl)butane-1,2-diol
CID 171880517
4-azido-1-(4-chloro-3-hydroxyphenyl)butane-1,2-diol
CID 171879070

Frequently Asked Questions

What is the IUPAC name of 4-azido-1-(2-chlorothiophen-3-yl)butane-1,2-diol?
The IUPAC name of 4-azido-1-(2-chlorothiophen-3-yl)butane-1,2-diol (CID 171878862) is 4-azido-1-(2-chlorothiophen-3-yl)butane-1,2-diol.
What is the SMILES notation for 4-azido-1-(2-chlorothiophen-3-yl)butane-1,2-diol?
The canonical SMILES for 4-azido-1-(2-chlorothiophen-3-yl)butane-1,2-diol is [N-]=[N+]=NCCC(O)C(O)c1ccsc1Cl.
What is the InChIKey of 4-azido-1-(2-chlorothiophen-3-yl)butane-1,2-diol?
The InChIKey is XDTNYZDXXBMFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3O2S/c9-8-5(2-4-15-8)7(14)6(13)1-3-11-12-10/h2,4,6-7,13-14H,1,3H2.
What are the key properties of 4-azido-1-(2-chlorothiophen-3-yl)butane-1,2-diol?
4-azido-1-(2-chlorothiophen-3-yl)butane-1,2-diol has a molecular weight of 247.71 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-1-(2-chlorothiophen-3-yl)butane-1,2-diol is sourced from PubChem (CID 171878862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).