CID 59768667

C13H16N2O2S — CID 59768667

IUPAC—
SMILES[CH]c1cc(SC2CCN(C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O2S/c1-10-9-12(3-4-13(10)15(16)17)18-11-5-7-14(2)8-6-11/h1,3-4,9,11H,5-8H2,2H3
InChIKeyWXPBDPHCQLBHLT-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.84
Rot. Bonds3

About CID 59768667

CID 59768667 (PubChem CID 59768667) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol.

Molecular Properties

Compound NameCID 59768667
PubChem CID59768667
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name—
SMILES[CH]c1cc(SC2CCN(C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O2S/c1-10-9-12(3-4-13(10)15(16)17)18-11-5-7-14(2)8-6-11/h1,3-4,9,11H,5-8H2,2H3
InChIKeyWXPBDPHCQLBHLT-UHFFFAOYSA-N
XLogP2.84
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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1-methyl-4-(2-methyl-4-nitrophenyl)sulfanylpiperidine
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5-cyclohexylsulfanyl-2-nitrobenzoic acid
CID 55025041
1-(5-cyclopentylsulfanyl-2-nitrophenyl)ethanone
CID 104613942
1-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidine
CID 142009434
1-methyl-4-(3-methylphenyl)sulfanylpiperidine
CID 142206872
1-(4-cyclopentylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine
CID 7963566
1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine
CID 2888142
5-(3-methylcyclohexyl)sulfanyl-2-nitrobenzoic acid
CID 62720797
4-(3-methoxy-4-nitrophenyl)-1-methylpiperidine
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Frequently Asked Questions

What is the IUPAC name of CID 59768667?
The IUPAC name of CID 59768667 (CID 59768667) is not available.
What is the SMILES notation for CID 59768667?
The canonical SMILES for CID 59768667 is [CH]c1cc(SC2CCN(C)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of CID 59768667?
The InChIKey is WXPBDPHCQLBHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-10-9-12(3-4-13(10)15(16)17)18-11-5-7-14(2)8-6-11/h1,3-4,9,11H,5-8H2,2H3.
What are the key properties of CID 59768667?
CID 59768667 has a molecular weight of 264.35 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59768667 is sourced from PubChem (CID 59768667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).