(1-nitro-2-octylsulfanyl-2-phenylethenyl)benzene

C22H27NO2S — CID 3794662

IUPAC(1-nitro-2-octylsulfanyl-2-phenylethenyl)benzene
SMILESCCCCCCCCSC(=C(c1ccccc1)[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C22H27NO2S/c1-2-3-4-5-6-13-18-26-22(20-16-11-8-12-17-20)21(23(24)25)19-14-9-7-10-15-19/h7-12,14-17H,2-6,13,18H2,1H3
InChIKeyZWVPPPPGXSWZGV-UHFFFAOYSA-N
MW369.53 g/mol
LogP6.88
Rot. Bonds11

About (1-nitro-2-octylsulfanyl-2-phenylethenyl)benzene

(1-nitro-2-octylsulfanyl-2-phenylethenyl)benzene (PubChem CID 3794662) has the molecular formula C22H27NO2S and a molecular weight of 369.53 g/mol. Its IUPAC name is (1-nitro-2-octylsulfanyl-2-phenylethenyl)benzene.

Molecular Properties

Compound Name(1-nitro-2-octylsulfanyl-2-phenylethenyl)benzene
PubChem CID3794662
Molecular FormulaC22H27NO2S
Molecular Weight369.53 g/mol
Exact Mass369.18
IUPAC Name(1-nitro-2-octylsulfanyl-2-phenylethenyl)benzene
SMILESCCCCCCCCSC(=C(c1ccccc1)[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C22H27NO2S/c1-2-3-4-5-6-13-18-26-22(20-16-11-8-12-17-20)21(23(24)25)19-14-9-7-10-15-19/h7-12,14-17H,2-6,13,18H2,1H3
InChIKeyZWVPPPPGXSWZGV-UHFFFAOYSA-N
XLogP6.88
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.53
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(Benzylsulfanyl)methyl]-4-nitrobenzene
CID 265418
1-methylsulfanyl-4-[(Z)-3-(4-methylsulfanylphenyl)-2-nitroprop-2-enyl]benzene
CID 53324092
1-(Cyclohexylsulfanylmethyl)-4-nitrobenzene
CID 60482565
[(1E,3E)-4-nitro-4-phenylbuta-1,3-dienyl]benzene
CID 54598349
[(Z)-1-nitro-2-phenylsulfanylethenyl]benzene
CID 12839037
Cwruxifnzrtljp-uhfffaoysa-
CID 14666831
Nitrobenzyl thioether
CID 53690669
Bis(2-nitro-1-phenylethyl) sulfide
CID 13956613
1-Fluoro-2-[4-[4-(2-fluorophenyl)-4-nitrocyclohexa-2,5-dien-1-yl]sulfanyl-1-nitrocyclohexa-2,5-dien-1-yl]benzene
CID 87955893
[1-(Nitromethyl)cyclohexyl]sulfanylmethylbenzene
CID 11219312
(1-Nitromethyl-cyclohexylsulfanylmethyl)-benzene
CID 13956609
(1-Benzylsulfanyl-2-nitroethyl)benzene
CID 24972356

Frequently Asked Questions

What is the IUPAC name of (1-nitro-2-octylsulfanyl-2-phenylethenyl)benzene?
The IUPAC name of (1-nitro-2-octylsulfanyl-2-phenylethenyl)benzene (CID 3794662) is (1-nitro-2-octylsulfanyl-2-phenylethenyl)benzene.
What is the SMILES notation for (1-nitro-2-octylsulfanyl-2-phenylethenyl)benzene?
The canonical SMILES for (1-nitro-2-octylsulfanyl-2-phenylethenyl)benzene is CCCCCCCCSC(=C(c1ccccc1)[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (1-nitro-2-octylsulfanyl-2-phenylethenyl)benzene?
The InChIKey is ZWVPPPPGXSWZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2S/c1-2-3-4-5-6-13-18-26-22(20-16-11-8-12-17-20)21(23(24)25)19-14-9-7-10-15-19/h7-12,14-17H,2-6,13,18H2,1H3.
What are the key properties of (1-nitro-2-octylsulfanyl-2-phenylethenyl)benzene?
(1-nitro-2-octylsulfanyl-2-phenylethenyl)benzene has a molecular weight of 369.53 g/mol, XLogP of 6.88, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-nitro-2-octylsulfanyl-2-phenylethenyl)benzene is sourced from PubChem (CID 3794662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).