4-[2-(hydroxymethyl)phenyl]sulfanyl-3-nitrobenzonitrile

C14H10N2O3S — CID 10684609

IUPAC4-[2-(hydroxymethyl)phenyl]sulfanyl-3-nitrobenzonitrile
SMILESN#Cc1ccc(Sc2ccccc2CO)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10N2O3S/c15-8-10-5-6-14(12(7-10)16(18)19)20-13-4-2-1-3-11(13)9-17/h1-7,17H,9H2
InChIKeyHCNIIJJBVPDFCC-UHFFFAOYSA-N
MW286.31 g/mol
LogP3.11
Rot. Bonds4

About 4-[2-(hydroxymethyl)phenyl]sulfanyl-3-nitrobenzonitrile

4-[2-(hydroxymethyl)phenyl]sulfanyl-3-nitrobenzonitrile (PubChem CID 10684609) has the molecular formula C14H10N2O3S and a molecular weight of 286.31 g/mol. Its IUPAC name is 4-[2-(hydroxymethyl)phenyl]sulfanyl-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[2-(hydroxymethyl)phenyl]sulfanyl-3-nitrobenzonitrile
PubChem CID10684609
Molecular FormulaC14H10N2O3S
Molecular Weight286.31 g/mol
Exact Mass286.04
IUPAC Name4-[2-(hydroxymethyl)phenyl]sulfanyl-3-nitrobenzonitrile
SMILESN#Cc1ccc(Sc2ccccc2CO)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10N2O3S/c15-8-10-5-6-14(12(7-10)16(18)19)20-13-4-2-1-3-11(13)9-17/h1-7,17H,9H2
InChIKeyHCNIIJJBVPDFCC-UHFFFAOYSA-N
XLogP3.11
TPSA87.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 53.11
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

4-[2-(hydroxymethyl)phenyl]sulfanylbenzonitrile
CID 68537823
3-nitro-4-pyridin-4-ylsulfanylbenzonitrile
CID 122134137
4-(furan-2-ylmethylsulfanyl)-3-nitrobenzonitrile
CID 5077347
4-hydroxy-2-[2-(hydroxymethyl)phenyl]sulfanylbenzonitrile
CID 70411126
4-imidazo[1,5-a]pyridin-3-ylsulfanyl-3-nitrobenzonitrile
CID 27816725
4-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzonitrile
CID 3471707
4-(2-amino-5-methoxyphenyl)sulfanyl-3-nitrobenzonitrile
CID 86702709
6-[2-(hydroxymethyl)phenoxy]-5-nitropyridine-3-carbonitrile
CID 107713407
(2-nitrophenyl)methanol
CID 11923
3-[2-(2-hydroxyethyl)phenoxy]-4-nitrobenzonitrile
CID 107713623
4-(4-chlorobutan-2-ylsulfanyl)-3-nitrobenzonitrile
CID 66137883
2-[1-[(4-cyano-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetic acid
CID 65443523

Frequently Asked Questions

What is the IUPAC name of 4-[2-(hydroxymethyl)phenyl]sulfanyl-3-nitrobenzonitrile?
The IUPAC name of 4-[2-(hydroxymethyl)phenyl]sulfanyl-3-nitrobenzonitrile (CID 10684609) is 4-[2-(hydroxymethyl)phenyl]sulfanyl-3-nitrobenzonitrile.
What is the SMILES notation for 4-[2-(hydroxymethyl)phenyl]sulfanyl-3-nitrobenzonitrile?
The canonical SMILES for 4-[2-(hydroxymethyl)phenyl]sulfanyl-3-nitrobenzonitrile is N#Cc1ccc(Sc2ccccc2CO)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-(hydroxymethyl)phenyl]sulfanyl-3-nitrobenzonitrile?
The InChIKey is HCNIIJJBVPDFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3S/c15-8-10-5-6-14(12(7-10)16(18)19)20-13-4-2-1-3-11(13)9-17/h1-7,17H,9H2.
What are the key properties of 4-[2-(hydroxymethyl)phenyl]sulfanyl-3-nitrobenzonitrile?
4-[2-(hydroxymethyl)phenyl]sulfanyl-3-nitrobenzonitrile has a molecular weight of 286.31 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hydroxymethyl)phenyl]sulfanyl-3-nitrobenzonitrile is sourced from PubChem (CID 10684609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).