3-azido-1-(3-hexylthiophen-2-yl)propane-1,2-diol

C13H21N3O2S — CID 170826535

IUPAC3-azido-1-(3-hexylthiophen-2-yl)propane-1,2-diol
SMILESCCCCCCc1ccsc1C(O)C(O)CN=[N+]=[N-]
InChIInChI=1S/C13H21N3O2S/c1-2-3-4-5-6-10-7-8-19-13(10)12(18)11(17)9-15-16-14/h7-8,11-12,17-18H,2-6,9H2,1H3
InChIKeyIETOOTQIRGLWIC-UHFFFAOYSA-N
MW283.40 g/mol
LogP3.58
Rot. Bonds9

About 3-azido-1-(3-hexylthiophen-2-yl)propane-1,2-diol

3-azido-1-(3-hexylthiophen-2-yl)propane-1,2-diol (PubChem CID 170826535) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 3-azido-1-(3-hexylthiophen-2-yl)propane-1,2-diol.

Molecular Properties

Compound Name3-azido-1-(3-hexylthiophen-2-yl)propane-1,2-diol
PubChem CID170826535
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name3-azido-1-(3-hexylthiophen-2-yl)propane-1,2-diol
SMILESCCCCCCc1ccsc1C(O)C(O)CN=[N+]=[N-]
InChIInChI=1S/C13H21N3O2S/c1-2-3-4-5-6-10-7-8-19-13(10)12(18)11(17)9-15-16-14/h7-8,11-12,17-18H,2-6,9H2,1H3
InChIKeyIETOOTQIRGLWIC-UHFFFAOYSA-N
XLogP3.58
TPSA89.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

3-(3-hexylthiophen-2-yl)-2,3-dihydroxypropanenitrile
CID 171870744
4-amino-1-(3-butylthiophen-2-yl)butane-1,2-diol
CID 171881085
3-azido-1-(4-hexoxyphenyl)propane-1,2-diol
CID 170827229
2-(3-pentylthiophen-2-yl)propan-1-amine
CID 142603244
4-azido-1-(3-methylthiophen-2-yl)butane-1,2-diol
CID 171878860
2-ethenyl-3-tetradecylthiophene
CID 150440528
3-undecyl-2-[(E)-2-(3-undecylthiophen-2-yl)ethenyl]thiophene
CID 141420064
1-(2-azidoethyl)-4-hexylbenzene
CID 142738236
2,3-didodecylthiophene
CID 66897470
3-pentyl-2-(3-pentylthiophen-2-yl)thiophene
CID 86066815
2-[1-(3-hexylthiophen-2-yl)ethylsulfanyl]thiophen-3-amine
CID 91595999
(3-nonylthiophen-2-yl)phosphane
CID 21095664

Frequently Asked Questions

What is the IUPAC name of 3-azido-1-(3-hexylthiophen-2-yl)propane-1,2-diol?
The IUPAC name of 3-azido-1-(3-hexylthiophen-2-yl)propane-1,2-diol (CID 170826535) is 3-azido-1-(3-hexylthiophen-2-yl)propane-1,2-diol.
What is the SMILES notation for 3-azido-1-(3-hexylthiophen-2-yl)propane-1,2-diol?
The canonical SMILES for 3-azido-1-(3-hexylthiophen-2-yl)propane-1,2-diol is CCCCCCc1ccsc1C(O)C(O)CN=[N+]=[N-].
What is the InChIKey of 3-azido-1-(3-hexylthiophen-2-yl)propane-1,2-diol?
The InChIKey is IETOOTQIRGLWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-2-3-4-5-6-10-7-8-19-13(10)12(18)11(17)9-15-16-14/h7-8,11-12,17-18H,2-6,9H2,1H3.
What are the key properties of 3-azido-1-(3-hexylthiophen-2-yl)propane-1,2-diol?
3-azido-1-(3-hexylthiophen-2-yl)propane-1,2-diol has a molecular weight of 283.40 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-1-(3-hexylthiophen-2-yl)propane-1,2-diol is sourced from PubChem (CID 170826535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).