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

C9H13N3O2S — CID 171878860

IUPAC4-azido-1-(3-methylthiophen-2-yl)butane-1,2-diol
SMILESCc1ccsc1C(O)C(O)CCN=[N+]=[N-]
InChIInChI=1S/C9H13N3O2S/c1-6-3-5-15-9(6)8(14)7(13)2-4-11-12-10/h3,5,7-8,13-14H,2,4H2,1H3
InChIKeyORITWCROQWYYPA-UHFFFAOYSA-N
MW227.29 g/mol
LogP2.15
Rot. Bonds5

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

4-azido-1-(3-methylthiophen-2-yl)butane-1,2-diol (PubChem CID 171878860) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 4-azido-1-(3-methylthiophen-2-yl)butane-1,2-diol.

Molecular Properties

Compound Name4-azido-1-(3-methylthiophen-2-yl)butane-1,2-diol
PubChem CID171878860
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name4-azido-1-(3-methylthiophen-2-yl)butane-1,2-diol
SMILESCc1ccsc1C(O)C(O)CCN=[N+]=[N-]
InChIInChI=1S/C9H13N3O2S/c1-6-3-5-15-9(6)8(14)7(13)2-4-11-12-10/h3,5,7-8,13-14H,2,4H2,1H3
InChIKeyORITWCROQWYYPA-UHFFFAOYSA-N
XLogP2.15
TPSA89.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 52.15
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-(2-chlorothiophen-3-yl)butane-1,2-diol
CID 171878862
4-azido-1-(2-chloro-4-methyl-3-pyridinyl)butane-1,2-diol
CID 171879183
4-azido-1-(2,3-dimethylphenyl)butane-1,2-diol
CID 171879020
3,4-dihydroxy-4-(3-methylthiophen-2-yl)butanoic acid
CID 171877069
2-amino-1-(3-methylthiophen-2-yl)butane-1,4-diol
CID 83929127
4-azido-1-(2-propan-2-ylphenyl)butane-1,2-diol
CID 171879302
1-amino-1-(3-methylthiophen-2-yl)butan-2-ol
CID 130144766
3-(4-azido-1,2-dihydroxybutyl)-4-methylbenzaldehyde
CID 171879408
4-azido-1-(4-sulfanylphenyl)butane-1,2-diol
CID 171878886
2-bromo-1-(3-methylthiophen-2-yl)propan-1-ol
CID 116863428
3-azido-1-(3-hexylthiophen-2-yl)propane-1,2-diol
CID 170826535
4-azido-1-(2,6-difluoro-4-hydroxyphenyl)butane-1,2-diol
CID 171879424

Frequently Asked Questions

What is the IUPAC name of 4-azido-1-(3-methylthiophen-2-yl)butane-1,2-diol?
The IUPAC name of 4-azido-1-(3-methylthiophen-2-yl)butane-1,2-diol (CID 171878860) is 4-azido-1-(3-methylthiophen-2-yl)butane-1,2-diol.
What is the SMILES notation for 4-azido-1-(3-methylthiophen-2-yl)butane-1,2-diol?
The canonical SMILES for 4-azido-1-(3-methylthiophen-2-yl)butane-1,2-diol is Cc1ccsc1C(O)C(O)CCN=[N+]=[N-].
What is the InChIKey of 4-azido-1-(3-methylthiophen-2-yl)butane-1,2-diol?
The InChIKey is ORITWCROQWYYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-6-3-5-15-9(6)8(14)7(13)2-4-11-12-10/h3,5,7-8,13-14H,2,4H2,1H3.
What are the key properties of 4-azido-1-(3-methylthiophen-2-yl)butane-1,2-diol?
4-azido-1-(3-methylthiophen-2-yl)butane-1,2-diol has a molecular weight of 227.29 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-1-(3-methylthiophen-2-yl)butane-1,2-diol is sourced from PubChem (CID 171878860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).