1-[(E)-2-chlorooct-1-enyl]sulfanyl-2-nitrobenzene

C14H18ClNO2S — CID 134935602

IUPAC1-[(E)-2-chlorooct-1-enyl]sulfanyl-2-nitrobenzene
SMILESCCCCCC/C(Cl)=C\Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H18ClNO2S/c1-2-3-4-5-8-12(15)11-19-14-10-7-6-9-13(14)16(17)18/h6-7,9-11H,2-5,8H2,1H3/b12-11+
InChIKeyPAPDQZABHGWGNJ-VAWYXSNFSA-N
MW299.82 g/mol
LogP5.74
Rot. Bonds8

About 1-[(E)-2-chlorooct-1-enyl]sulfanyl-2-nitrobenzene

1-[(E)-2-chlorooct-1-enyl]sulfanyl-2-nitrobenzene (PubChem CID 134935602) has the molecular formula C14H18ClNO2S and a molecular weight of 299.82 g/mol. Its IUPAC name is 1-[(E)-2-chlorooct-1-enyl]sulfanyl-2-nitrobenzene.

Molecular Properties

Compound Name1-[(E)-2-chlorooct-1-enyl]sulfanyl-2-nitrobenzene
PubChem CID134935602
Molecular FormulaC14H18ClNO2S
Molecular Weight299.82 g/mol
Exact Mass299.07
IUPAC Name1-[(E)-2-chlorooct-1-enyl]sulfanyl-2-nitrobenzene
SMILESCCCCCC/C(Cl)=C\Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H18ClNO2S/c1-2-3-4-5-8-12(15)11-19-14-10-7-6-9-13(14)16(17)18/h6-7,9-11H,2-5,8H2,1H3/b12-11+
InChIKeyPAPDQZABHGWGNJ-VAWYXSNFSA-N
XLogP5.74
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.82
LogP ≤ 55.74
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'}

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Related Compounds

1-[(E)-2-chlorooct-1-enyl]sulfanyl-4-nitrobenzene
CID 15446313
1-butylsulfanyl-2-nitrobenzene
CID 12646349
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CID 4072416
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CID 86091351
1-icosan-8-yl-2-nitrobenzene
CID 175494481
1-chloro-2-(2-nitropent-1-enylsulfanyl)benzene
CID 139608032
[(Z)-2-chlorooct-1-enyl]benzene
CID 15271116
(1R)-1-(2-nitrophenyl)pentan-1-ol
CID 129395875
5-(2-nitrophenyl)sulfanylpentanoic acid
CID 43439334
1-(2-methylpent-1-enyl)-2-nitrobenzene
CID 158113954
N,N-diheptyl-2-nitroaniline
CID 139722585
2-nitro-N,N-dioctylaniline
CID 138786720

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-chlorooct-1-enyl]sulfanyl-2-nitrobenzene?
The IUPAC name of 1-[(E)-2-chlorooct-1-enyl]sulfanyl-2-nitrobenzene (CID 134935602) is 1-[(E)-2-chlorooct-1-enyl]sulfanyl-2-nitrobenzene.
What is the SMILES notation for 1-[(E)-2-chlorooct-1-enyl]sulfanyl-2-nitrobenzene?
The canonical SMILES for 1-[(E)-2-chlorooct-1-enyl]sulfanyl-2-nitrobenzene is CCCCCC/C(Cl)=C\Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[(E)-2-chlorooct-1-enyl]sulfanyl-2-nitrobenzene?
The InChIKey is PAPDQZABHGWGNJ-VAWYXSNFSA-N. The full InChI is InChI=1S/C14H18ClNO2S/c1-2-3-4-5-8-12(15)11-19-14-10-7-6-9-13(14)16(17)18/h6-7,9-11H,2-5,8H2,1H3/b12-11+.
What are the key properties of 1-[(E)-2-chlorooct-1-enyl]sulfanyl-2-nitrobenzene?
1-[(E)-2-chlorooct-1-enyl]sulfanyl-2-nitrobenzene has a molecular weight of 299.82 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-chlorooct-1-enyl]sulfanyl-2-nitrobenzene is sourced from PubChem (CID 134935602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).