3-(3-hexylthiophen-2-yl)-2,3-dihydroxypropanenitrile

C13H19NO2S — CID 171870744

IUPAC3-(3-hexylthiophen-2-yl)-2,3-dihydroxypropanenitrile
SMILESCCCCCCc1ccsc1C(O)C(O)C#N
InChIInChI=1S/C13H19NO2S/c1-2-3-4-5-6-10-7-8-17-13(10)12(16)11(15)9-14/h7-8,11-12,15-16H,2-6H2,1H3
InChIKeyHWYGQBJCAPPCCE-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.79
Rot. Bonds7

About 3-(3-hexylthiophen-2-yl)-2,3-dihydroxypropanenitrile

3-(3-hexylthiophen-2-yl)-2,3-dihydroxypropanenitrile (PubChem CID 171870744) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-(3-hexylthiophen-2-yl)-2,3-dihydroxypropanenitrile.

Molecular Properties

Compound Name3-(3-hexylthiophen-2-yl)-2,3-dihydroxypropanenitrile
PubChem CID171870744
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name3-(3-hexylthiophen-2-yl)-2,3-dihydroxypropanenitrile
SMILESCCCCCCc1ccsc1C(O)C(O)C#N
InChIInChI=1S/C13H19NO2S/c1-2-3-4-5-6-10-7-8-17-13(10)12(16)11(15)9-14/h7-8,11-12,15-16H,2-6H2,1H3
InChIKeyHWYGQBJCAPPCCE-UHFFFAOYSA-N
XLogP2.79
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Related Compounds

3-azido-1-(3-hexylthiophen-2-yl)propane-1,2-diol
CID 170826535
4-amino-1-(3-butylthiophen-2-yl)butane-1,2-diol
CID 171881085
2-(3-pentylthiophen-2-yl)propan-1-amine
CID 142603244
3-undecyl-2-[(E)-2-(3-undecylthiophen-2-yl)ethenyl]thiophene
CID 141420064
2-amino-2-(3-propylthiophen-2-yl)acetonitrile
CID 139712652
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
2-bromo-3-icosylthiophene
CID 141267982
2-bromo-3-dodecylthiophene
CID 10426816
2-ethenyl-3-tetradecylthiophene
CID 150440528

Frequently Asked Questions

What is the IUPAC name of 3-(3-hexylthiophen-2-yl)-2,3-dihydroxypropanenitrile?
The IUPAC name of 3-(3-hexylthiophen-2-yl)-2,3-dihydroxypropanenitrile (CID 171870744) is 3-(3-hexylthiophen-2-yl)-2,3-dihydroxypropanenitrile.
What is the SMILES notation for 3-(3-hexylthiophen-2-yl)-2,3-dihydroxypropanenitrile?
The canonical SMILES for 3-(3-hexylthiophen-2-yl)-2,3-dihydroxypropanenitrile is CCCCCCc1ccsc1C(O)C(O)C#N.
What is the InChIKey of 3-(3-hexylthiophen-2-yl)-2,3-dihydroxypropanenitrile?
The InChIKey is HWYGQBJCAPPCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-2-3-4-5-6-10-7-8-17-13(10)12(16)11(15)9-14/h7-8,11-12,15-16H,2-6H2,1H3.
What are the key properties of 3-(3-hexylthiophen-2-yl)-2,3-dihydroxypropanenitrile?
3-(3-hexylthiophen-2-yl)-2,3-dihydroxypropanenitrile has a molecular weight of 253.37 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hexylthiophen-2-yl)-2,3-dihydroxypropanenitrile is sourced from PubChem (CID 171870744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).