1-[(E)-2-chlorooct-1-enyl]sulfanyl-4-nitrobenzene

C14H18ClNO2S — CID 15446313

IUPAC1-[(E)-2-chlorooct-1-enyl]sulfanyl-4-nitrobenzene
SMILESCCCCCC/C(Cl)=C\Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18ClNO2S/c1-2-3-4-5-6-12(15)11-19-14-9-7-13(8-10-14)16(17)18/h7-11H,2-6H2,1H3/b12-11+
InChIKeyRBEMTIPGBXKZFQ-VAWYXSNFSA-N
MW299.82 g/mol
LogP5.74
Rot. Bonds8

About 1-[(E)-2-chlorooct-1-enyl]sulfanyl-4-nitrobenzene

1-[(E)-2-chlorooct-1-enyl]sulfanyl-4-nitrobenzene (PubChem CID 15446313) 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-4-nitrobenzene.

Molecular Properties

Compound Name1-[(E)-2-chlorooct-1-enyl]sulfanyl-4-nitrobenzene
PubChem CID15446313
Molecular FormulaC14H18ClNO2S
Molecular Weight299.82 g/mol
Exact Mass299.07
IUPAC Name1-[(E)-2-chlorooct-1-enyl]sulfanyl-4-nitrobenzene
SMILESCCCCCC/C(Cl)=C\Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18ClNO2S/c1-2-3-4-5-6-12(15)11-19-14-9-7-13(8-10-14)16(17)18/h7-11H,2-6H2,1H3/b12-11+
InChIKeyRBEMTIPGBXKZFQ-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-2-nitrobenzene
CID 134935602
1-hexylsulfanyl-4-nitrobenzene
CID 13010697
1-dodecylsulfanyl-4-nitrobenzene
CID 13010698
N-(4-nitrophenyl)hexadecanamide
CID 14087849
N-(4-nitrophenyl)tridecanamide
CID 86103066
(2E)-2-[(4-nitrophenyl)methylidene]decanal
CID 15437773
(E)-1-(4-nitrophenyl)octadec-1-en-3-one
CID 122364810
(4-nitrophenyl)methyl hexadecanoate
CID 14440564
4-nitro-N-octadecanoylbenzamide
CID 102032095
1-butylsulfanyl-4-nitrobenzene
CID 12617397
(4-nitrophenyl) hexacosanoate
CID 10907416
1-nitro-4-pentoxysulfanylbenzene
CID 86164010

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-chlorooct-1-enyl]sulfanyl-4-nitrobenzene?
The IUPAC name of 1-[(E)-2-chlorooct-1-enyl]sulfanyl-4-nitrobenzene (CID 15446313) is 1-[(E)-2-chlorooct-1-enyl]sulfanyl-4-nitrobenzene.
What is the SMILES notation for 1-[(E)-2-chlorooct-1-enyl]sulfanyl-4-nitrobenzene?
The canonical SMILES for 1-[(E)-2-chlorooct-1-enyl]sulfanyl-4-nitrobenzene is CCCCCC/C(Cl)=C\Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(E)-2-chlorooct-1-enyl]sulfanyl-4-nitrobenzene?
The InChIKey is RBEMTIPGBXKZFQ-VAWYXSNFSA-N. The full InChI is InChI=1S/C14H18ClNO2S/c1-2-3-4-5-6-12(15)11-19-14-9-7-13(8-10-14)16(17)18/h7-11H,2-6H2,1H3/b12-11+.
What are the key properties of 1-[(E)-2-chlorooct-1-enyl]sulfanyl-4-nitrobenzene?
1-[(E)-2-chlorooct-1-enyl]sulfanyl-4-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-4-nitrobenzene is sourced from PubChem (CID 15446313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).