1,5,5-trimethyl-3-methylidene-4-(4-nitrophenyl)sulfanylcyclohexene

C16H19NO2S — CID 10661117

IUPAC1,5,5-trimethyl-3-methylidene-4-(4-nitrophenyl)sulfanylcyclohexene
SMILESC=C1C=C(C)CC(C)(C)C1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19NO2S/c1-11-9-12(2)15(16(3,4)10-11)20-14-7-5-13(6-8-14)17(18)19/h5-9,15H,2,10H2,1,3-4H3
InChIKeyXFNLFWZVHZGCOI-UHFFFAOYSA-N
MW289.40 g/mol
LogP4.99
Rot. Bonds3

About 1,5,5-trimethyl-3-methylidene-4-(4-nitrophenyl)sulfanylcyclohexene

1,5,5-trimethyl-3-methylidene-4-(4-nitrophenyl)sulfanylcyclohexene (PubChem CID 10661117) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 1,5,5-trimethyl-3-methylidene-4-(4-nitrophenyl)sulfanylcyclohexene.

Molecular Properties

Compound Name1,5,5-trimethyl-3-methylidene-4-(4-nitrophenyl)sulfanylcyclohexene
PubChem CID10661117
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name1,5,5-trimethyl-3-methylidene-4-(4-nitrophenyl)sulfanylcyclohexene
SMILESC=C1C=C(C)CC(C)(C)C1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19NO2S/c1-11-9-12(2)15(16(3,4)10-11)20-14-7-5-13(6-8-14)17(18)19/h5-9,15H,2,10H2,1,3-4H3
InChIKeyXFNLFWZVHZGCOI-UHFFFAOYSA-N
XLogP4.99
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-Nitrophenyl methyl sulfide
CID 96109
4-Nitrophenyl phenyl sulfide
CID 13720
4-[1-(4-Methylphenyl)-2-nitroethyl]sulfanylaniline
CID 2733001
p-((p-Nitrophenyl)thio)toluene
CID 89869
2-Nitrophenyl 4-methylphenyl sulfide
CID 361290
1-(Benzylsulfanyl)-4-nitrobenzene
CID 1485576
1-(Benzylsulfanyl)-2-nitrobenzene
CID 370021
Benzyl 2-nitrophenyl sulfoxide
CID 1485577
9G-324S
CID 3699290
1-(Methylsulfanylmethyl)-4-nitrobenzene
CID 287369
Benzene, 1-methyl-4-[(4-nitrophenyl)sulfinyl]-
CID 572363
2-Methyl-1-(methylsulfanyl)-4-nitrobenzene
CID 18740928

Frequently Asked Questions

What is the IUPAC name of 1,5,5-trimethyl-3-methylidene-4-(4-nitrophenyl)sulfanylcyclohexene?
The IUPAC name of 1,5,5-trimethyl-3-methylidene-4-(4-nitrophenyl)sulfanylcyclohexene (CID 10661117) is 1,5,5-trimethyl-3-methylidene-4-(4-nitrophenyl)sulfanylcyclohexene.
What is the SMILES notation for 1,5,5-trimethyl-3-methylidene-4-(4-nitrophenyl)sulfanylcyclohexene?
The canonical SMILES for 1,5,5-trimethyl-3-methylidene-4-(4-nitrophenyl)sulfanylcyclohexene is C=C1C=C(C)CC(C)(C)C1Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1,5,5-trimethyl-3-methylidene-4-(4-nitrophenyl)sulfanylcyclohexene?
The InChIKey is XFNLFWZVHZGCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-11-9-12(2)15(16(3,4)10-11)20-14-7-5-13(6-8-14)17(18)19/h5-9,15H,2,10H2,1,3-4H3.
What are the key properties of 1,5,5-trimethyl-3-methylidene-4-(4-nitrophenyl)sulfanylcyclohexene?
1,5,5-trimethyl-3-methylidene-4-(4-nitrophenyl)sulfanylcyclohexene has a molecular weight of 289.40 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,5-trimethyl-3-methylidene-4-(4-nitrophenyl)sulfanylcyclohexene is sourced from PubChem (CID 10661117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).