2-nitro-2-phenylethanethial

C8H7NO2S — CID 91200001

IUPAC2-nitro-2-phenylethanethial
SMILESO=[N+]([O-])C(C=S)c1ccccc1
InChIInChI=1S/C8H7NO2S/c10-9(11)8(6-12)7-4-2-1-3-5-7/h1-6,8H
InChIKeyVEJDSVDKULIXBL-UHFFFAOYSA-N
MW181.22 g/mol
LogP2.00
Rot. Bonds3

About 2-nitro-2-phenylethanethial

2-nitro-2-phenylethanethial (PubChem CID 91200001) has the molecular formula C8H7NO2S and a molecular weight of 181.22 g/mol. Its IUPAC name is 2-nitro-2-phenylethanethial.

Molecular Properties

Compound Name2-nitro-2-phenylethanethial
PubChem CID91200001
Molecular FormulaC8H7NO2S
Molecular Weight181.22 g/mol
Exact Mass181.02
IUPAC Name2-nitro-2-phenylethanethial
SMILESO=[N+]([O-])C(C=S)c1ccccc1
InChIInChI=1S/C8H7NO2S/c10-9(11)8(6-12)7-4-2-1-3-5-7/h1-6,8H
InChIKeyVEJDSVDKULIXBL-UHFFFAOYSA-N
XLogP2.00
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.22
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

nitro(phenyl)methanamine
CID 174706034
benzene;nitro(phenyl)methanol
CID 174698323
(2-nitro-1-phenylethyl)benzene
CID 11521460
[disulfanyl(nitro)methyl]benzene
CID 173217479
(1S,2S)-1-nitro-2-phenylethane-1,2-diol
CID 101193142
O-[nitro(phenyl)methyl]hydroxylamine
CID 18508857
N-[nitro(phenyl)methyl]hydroxylamine
CID 87946291
[hydroperoxy(nitro)methyl]benzene
CID 22662120
[(1R)-1-chloro-2-nitroethyl]benzene
CID 164680326
N,N-dimethyl-1-nitro-1-phenylbut-3-en-2-amine
CID 174509699
(2-nitro-1-phenylethyl) formate
CID 57260888
4-nitro-3-phenylbutanal
CID 75046041

Frequently Asked Questions

What is the IUPAC name of 2-nitro-2-phenylethanethial?
The IUPAC name of 2-nitro-2-phenylethanethial (CID 91200001) is 2-nitro-2-phenylethanethial.
What is the SMILES notation for 2-nitro-2-phenylethanethial?
The canonical SMILES for 2-nitro-2-phenylethanethial is O=[N+]([O-])C(C=S)c1ccccc1.
What is the InChIKey of 2-nitro-2-phenylethanethial?
The InChIKey is VEJDSVDKULIXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2S/c10-9(11)8(6-12)7-4-2-1-3-5-7/h1-6,8H.
What are the key properties of 2-nitro-2-phenylethanethial?
2-nitro-2-phenylethanethial has a molecular weight of 181.22 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-2-phenylethanethial is sourced from PubChem (CID 91200001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).