4-(4-amino-1,2-dihydroxybutyl)thiophene-2-carbonitrile

C9H12N2O2S — CID 171880737

IUPAC4-(4-amino-1,2-dihydroxybutyl)thiophene-2-carbonitrile
SMILESN#Cc1cc(C(O)C(O)CCN)cs1
InChIInChI=1S/C9H12N2O2S/c10-2-1-8(12)9(13)6-3-7(4-11)14-5-6/h3,5,8-9,12-13H,1-2,10H2
InChIKeyHRUMRGAOALAAIS-UHFFFAOYSA-N
MW212.27 g/mol
LogP0.36
Rot. Bonds4

About 4-(4-amino-1,2-dihydroxybutyl)thiophene-2-carbonitrile

4-(4-amino-1,2-dihydroxybutyl)thiophene-2-carbonitrile (PubChem CID 171880737) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 4-(4-amino-1,2-dihydroxybutyl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name4-(4-amino-1,2-dihydroxybutyl)thiophene-2-carbonitrile
PubChem CID171880737
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name4-(4-amino-1,2-dihydroxybutyl)thiophene-2-carbonitrile
SMILESN#Cc1cc(C(O)C(O)CCN)cs1
InChIInChI=1S/C9H12N2O2S/c10-2-1-8(12)9(13)6-3-7(4-11)14-5-6/h3,5,8-9,12-13H,1-2,10H2
InChIKeyHRUMRGAOALAAIS-UHFFFAOYSA-N
XLogP0.36
TPSA90.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1S,2S)-1-amino-2-hydroxypropyl]thiophene-2-carbonitrile
CID 55293892
5-(4-amino-1,2-dihydroxybutyl)pyridine-3-carbonitrile
CID 171880909
4-amino-1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]butane-1,2-diol
CID 171881446
4-(4-amino-1,2-dihydroxybutyl)-2-chlorobenzonitrile
CID 171881285
5-(4-amino-1,2-dihydroxybutyl)-3-methylpyridine-2-carbonitrile
CID 171881230
5-(4-amino-1,2-dihydroxybutyl)-2-methoxybenzonitrile
CID 171881743
4-[(1R)-1-aminoprop-2-enyl]thiophene-2-carbonitrile
CID 55275091
4-amino-1-(1-benzothiophen-6-yl)butane-1,2-diol
CID 171881402
4-chloro-1-[5-(hydroxymethyl)thiophen-3-yl]butane-1,2-diol
CID 171893230
4-amino-1-(3-amino-5-chlorophenyl)butane-1,2-diol
CID 171880952
4-amino-1-(3-bromo-4-chlorophenyl)butane-1,2-diol
CID 171882344
4-amino-1-(4-bromophenyl)butane-1,2-diol
CID 171882308

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-1,2-dihydroxybutyl)thiophene-2-carbonitrile?
The IUPAC name of 4-(4-amino-1,2-dihydroxybutyl)thiophene-2-carbonitrile (CID 171880737) is 4-(4-amino-1,2-dihydroxybutyl)thiophene-2-carbonitrile.
What is the SMILES notation for 4-(4-amino-1,2-dihydroxybutyl)thiophene-2-carbonitrile?
The canonical SMILES for 4-(4-amino-1,2-dihydroxybutyl)thiophene-2-carbonitrile is N#Cc1cc(C(O)C(O)CCN)cs1.
What is the InChIKey of 4-(4-amino-1,2-dihydroxybutyl)thiophene-2-carbonitrile?
The InChIKey is HRUMRGAOALAAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c10-2-1-8(12)9(13)6-3-7(4-11)14-5-6/h3,5,8-9,12-13H,1-2,10H2.
What are the key properties of 4-(4-amino-1,2-dihydroxybutyl)thiophene-2-carbonitrile?
4-(4-amino-1,2-dihydroxybutyl)thiophene-2-carbonitrile has a molecular weight of 212.27 g/mol, XLogP of 0.36, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-1,2-dihydroxybutyl)thiophene-2-carbonitrile is sourced from PubChem (CID 171880737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).