3-(1-hydroxypropan-2-ylsulfanyl)-2-nitrobenzonitrile

C10H10N2O3S — CID 104719932

IUPAC3-(1-hydroxypropan-2-ylsulfanyl)-2-nitrobenzonitrile
SMILESCC(CO)Sc1cccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O3S/c1-7(6-13)16-9-4-2-3-8(5-11)10(9)12(14)15/h2-4,7,13H,6H2,1H3
InChIKeyMTKSKSYJZIFGRE-UHFFFAOYSA-N
MW238.27 g/mol
LogP1.94
Rot. Bonds4

About 3-(1-hydroxypropan-2-ylsulfanyl)-2-nitrobenzonitrile

3-(1-hydroxypropan-2-ylsulfanyl)-2-nitrobenzonitrile (PubChem CID 104719932) has the molecular formula C10H10N2O3S and a molecular weight of 238.27 g/mol. Its IUPAC name is 3-(1-hydroxypropan-2-ylsulfanyl)-2-nitrobenzonitrile.

Molecular Properties

Compound Name3-(1-hydroxypropan-2-ylsulfanyl)-2-nitrobenzonitrile
PubChem CID104719932
Molecular FormulaC10H10N2O3S
Molecular Weight238.27 g/mol
Exact Mass238.04
IUPAC Name3-(1-hydroxypropan-2-ylsulfanyl)-2-nitrobenzonitrile
SMILESCC(CO)Sc1cccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O3S/c1-7(6-13)16-9-4-2-3-8(5-11)10(9)12(14)15/h2-4,7,13H,6H2,1H3
InChIKeyMTKSKSYJZIFGRE-UHFFFAOYSA-N
XLogP1.94
TPSA87.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1-hydroxypropan-2-ylsulfanyl)-3-nitropyridine-4-carbonitrile
CID 115697099
3-(2-hydroxyphenyl)sulfanyl-2-nitrobenzonitrile
CID 104720094
2,3-dinitrobenzonitrile;hydrochloride
CID 19591333
2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propan-1-ol
CID 113373853
2-(1-hydroxypropan-2-ylsulfanyl)-5-nitropyridine-3-carbonitrile
CID 115659083
(3-butan-2-ylsulfanyl-2-nitrophenyl)hydrazine
CID 80925330
3-(3-cyano-2-nitroanilino)-2-methylpropanoic acid
CID 104717341
3-(4-methylhexan-2-ylamino)-2-nitrobenzonitrile
CID 104717947
2-(3-cyano-2-nitroanilino)-N-(2-methylpropyl)propanamide
CID 104718038
3-[(2-hydroxy-4-methylpentyl)amino]-2-nitrobenzonitrile
CID 107153419
2-(3-cyano-2-nitroanilino)-N-methylpropanamide
CID 113444941
2-nitro-3-(2,3,3-trimethylbutylamino)benzonitrile
CID 104718022

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxypropan-2-ylsulfanyl)-2-nitrobenzonitrile?
The IUPAC name of 3-(1-hydroxypropan-2-ylsulfanyl)-2-nitrobenzonitrile (CID 104719932) is 3-(1-hydroxypropan-2-ylsulfanyl)-2-nitrobenzonitrile.
What is the SMILES notation for 3-(1-hydroxypropan-2-ylsulfanyl)-2-nitrobenzonitrile?
The canonical SMILES for 3-(1-hydroxypropan-2-ylsulfanyl)-2-nitrobenzonitrile is CC(CO)Sc1cccc(C#N)c1[N+](=O)[O-].
What is the InChIKey of 3-(1-hydroxypropan-2-ylsulfanyl)-2-nitrobenzonitrile?
The InChIKey is MTKSKSYJZIFGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3S/c1-7(6-13)16-9-4-2-3-8(5-11)10(9)12(14)15/h2-4,7,13H,6H2,1H3.
What are the key properties of 3-(1-hydroxypropan-2-ylsulfanyl)-2-nitrobenzonitrile?
3-(1-hydroxypropan-2-ylsulfanyl)-2-nitrobenzonitrile has a molecular weight of 238.27 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxypropan-2-ylsulfanyl)-2-nitrobenzonitrile is sourced from PubChem (CID 104719932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).