[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methanol

C14H13NO3S — CID 2797491

IUPAC[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methanol
SMILESCc1ccc(Sc2ccc(CO)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13NO3S/c1-10-2-5-12(6-3-10)19-14-7-4-11(9-16)8-13(14)15(17)18/h2-8,16H,9H2,1H3
InChIKeyWDPSYBQFUCZGSY-UHFFFAOYSA-N
MW275.33 g/mol
LogP3.55
Rot. Bonds4

About [4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methanol

[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methanol (PubChem CID 2797491) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is [4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methanol.

Molecular Properties

Compound Name[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methanol
PubChem CID2797491
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Name[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methanol
SMILESCc1ccc(Sc2ccc(CO)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13NO3S/c1-10-2-5-12(6-3-10)19-14-7-4-11(9-16)8-13(14)15(17)18/h2-8,16H,9H2,1H3
InChIKeyWDPSYBQFUCZGSY-UHFFFAOYSA-N
XLogP3.55
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 53.55
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methanol?
The IUPAC name of [4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methanol (CID 2797491) is [4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methanol.
What is the SMILES notation for [4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methanol?
The canonical SMILES for [4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methanol is Cc1ccc(Sc2ccc(CO)cc2[N+](=O)[O-])cc1.
What is the InChIKey of [4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methanol?
The InChIKey is WDPSYBQFUCZGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S/c1-10-2-5-12(6-3-10)19-14-7-4-11(9-16)8-13(14)15(17)18/h2-8,16H,9H2,1H3.
What are the key properties of [4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methanol?
[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methanol has a molecular weight of 275.33 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methanol is sourced from PubChem (CID 2797491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).