[1-(4-methylphenyl)sulfanyl-4-nitropentan-3-yl] acetate

C14H19NO4S — CID 10891823

IUPAC[1-(4-methylphenyl)sulfanyl-4-nitropentan-3-yl] acetate
SMILESCC(=O)OC(CCSc1ccc(C)cc1)C(C)[N+](=O)[O-]
InChIInChI=1S/C14H19NO4S/c1-10-4-6-13(7-5-10)20-9-8-14(19-12(3)16)11(2)15(17)18/h4-7,11,14H,8-9H2,1-3H3
InChIKeyFHWYZDMQSSCGKL-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.07
Rot. Bonds7

About [1-(4-methylphenyl)sulfanyl-4-nitropentan-3-yl] acetate

[1-(4-methylphenyl)sulfanyl-4-nitropentan-3-yl] acetate (PubChem CID 10891823) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is [1-(4-methylphenyl)sulfanyl-4-nitropentan-3-yl] acetate.

Molecular Properties

Compound Name[1-(4-methylphenyl)sulfanyl-4-nitropentan-3-yl] acetate
PubChem CID10891823
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name[1-(4-methylphenyl)sulfanyl-4-nitropentan-3-yl] acetate
SMILESCC(=O)OC(CCSc1ccc(C)cc1)C(C)[N+](=O)[O-]
InChIInChI=1S/C14H19NO4S/c1-10-4-6-13(7-5-10)20-9-8-14(19-12(3)16)11(2)15(17)18/h4-7,11,14H,8-9H2,1-3H3
InChIKeyFHWYZDMQSSCGKL-UHFFFAOYSA-N
XLogP3.07
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-(4-methylphenyl)sulfanyl-4-nitropentan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)sulfanyl-4-nitropentan-3-yl] acetate?
The IUPAC name of [1-(4-methylphenyl)sulfanyl-4-nitropentan-3-yl] acetate (CID 10891823) is [1-(4-methylphenyl)sulfanyl-4-nitropentan-3-yl] acetate.
What is the SMILES notation for [1-(4-methylphenyl)sulfanyl-4-nitropentan-3-yl] acetate?
The canonical SMILES for [1-(4-methylphenyl)sulfanyl-4-nitropentan-3-yl] acetate is CC(=O)OC(CCSc1ccc(C)cc1)C(C)[N+](=O)[O-].
What is the InChIKey of [1-(4-methylphenyl)sulfanyl-4-nitropentan-3-yl] acetate?
The InChIKey is FHWYZDMQSSCGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-10-4-6-13(7-5-10)20-9-8-14(19-12(3)16)11(2)15(17)18/h4-7,11,14H,8-9H2,1-3H3.
What are the key properties of [1-(4-methylphenyl)sulfanyl-4-nitropentan-3-yl] acetate?
[1-(4-methylphenyl)sulfanyl-4-nitropentan-3-yl] acetate has a molecular weight of 297.38 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)sulfanyl-4-nitropentan-3-yl] acetate is sourced from PubChem (CID 10891823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).