[2-(3-methylcyclohexyl)sulfanyl-5-nitrophenyl]methanol

C14H19NO3S — CID 63835168

IUPAC[2-(3-methylcyclohexyl)sulfanyl-5-nitrophenyl]methanol
SMILESCC1CCCC(Sc2ccc([N+](=O)[O-])cc2CO)C1
InChIInChI=1S/C14H19NO3S/c1-10-3-2-4-13(7-10)19-14-6-5-12(15(17)18)8-11(14)9-16/h5-6,8,10,13,16H,2-4,7,9H2,1H3
InChIKeyQHQXODLBMZOWKV-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.76
Rot. Bonds4

About [2-(3-methylcyclohexyl)sulfanyl-5-nitrophenyl]methanol

[2-(3-methylcyclohexyl)sulfanyl-5-nitrophenyl]methanol (PubChem CID 63835168) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is [2-(3-methylcyclohexyl)sulfanyl-5-nitrophenyl]methanol.

Molecular Properties

Compound Name[2-(3-methylcyclohexyl)sulfanyl-5-nitrophenyl]methanol
PubChem CID63835168
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name[2-(3-methylcyclohexyl)sulfanyl-5-nitrophenyl]methanol
SMILESCC1CCCC(Sc2ccc([N+](=O)[O-])cc2CO)C1
InChIInChI=1S/C14H19NO3S/c1-10-3-2-4-13(7-10)19-14-6-5-12(15(17)18)8-11(14)9-16/h5-6,8,10,13,16H,2-4,7,9H2,1H3
InChIKeyQHQXODLBMZOWKV-UHFFFAOYSA-N
XLogP3.76
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.76
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 [2-(3-methylcyclohexyl)sulfanyl-5-nitrophenyl]methanol?
The IUPAC name of [2-(3-methylcyclohexyl)sulfanyl-5-nitrophenyl]methanol (CID 63835168) is [2-(3-methylcyclohexyl)sulfanyl-5-nitrophenyl]methanol.
What is the SMILES notation for [2-(3-methylcyclohexyl)sulfanyl-5-nitrophenyl]methanol?
The canonical SMILES for [2-(3-methylcyclohexyl)sulfanyl-5-nitrophenyl]methanol is CC1CCCC(Sc2ccc([N+](=O)[O-])cc2CO)C1.
What is the InChIKey of [2-(3-methylcyclohexyl)sulfanyl-5-nitrophenyl]methanol?
The InChIKey is QHQXODLBMZOWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-10-3-2-4-13(7-10)19-14-6-5-12(15(17)18)8-11(14)9-16/h5-6,8,10,13,16H,2-4,7,9H2,1H3.
What are the key properties of [2-(3-methylcyclohexyl)sulfanyl-5-nitrophenyl]methanol?
[2-(3-methylcyclohexyl)sulfanyl-5-nitrophenyl]methanol has a molecular weight of 281.38 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylcyclohexyl)sulfanyl-5-nitrophenyl]methanol is sourced from PubChem (CID 63835168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).