[4-(3-methylsulfanylpropoxy)-3-nitrophenyl]methanol

C11H15NO4S — CID 113473745

IUPAC[4-(3-methylsulfanylpropoxy)-3-nitrophenyl]methanol
SMILESCSCCCOc1ccc(CO)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15NO4S/c1-17-6-2-5-16-11-4-3-9(8-13)7-10(11)12(14)15/h3-4,7,13H,2,5-6,8H2,1H3
InChIKeyLHWRSFXDKZEFAC-UHFFFAOYSA-N
MW257.31 g/mol
LogP2.22
Rot. Bonds7

About [4-(3-methylsulfanylpropoxy)-3-nitrophenyl]methanol

[4-(3-methylsulfanylpropoxy)-3-nitrophenyl]methanol (PubChem CID 113473745) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is [4-(3-methylsulfanylpropoxy)-3-nitrophenyl]methanol.

Molecular Properties

Compound Name[4-(3-methylsulfanylpropoxy)-3-nitrophenyl]methanol
PubChem CID113473745
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name[4-(3-methylsulfanylpropoxy)-3-nitrophenyl]methanol
SMILESCSCCCOc1ccc(CO)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15NO4S/c1-17-6-2-5-16-11-4-3-9(8-13)7-10(11)12(14)15/h3-4,7,13H,2,5-6,8H2,1H3
InChIKeyLHWRSFXDKZEFAC-UHFFFAOYSA-N
XLogP2.22
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-(3-methylsulfanylpropoxy)-3-nitrophenyl]methanol with MolForge

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

Launch Full Analysis

Related Compounds

[3-nitro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanol
CID 116616347
3-[4-(hydroxymethyl)-2-nitrophenoxy]propane-1-sulfonic acid
CID 58163388
4-(3-methylsulfanylpropoxy)-3-nitrobenzenesulfonamide
CID 67227511
[3-nitro-4-(2-phenylethoxy)phenyl]methanol
CID 29003909
[4-(3-methoxy-3-methylbutoxy)-3-nitrophenyl]methanol
CID 103034156
5-[4-(hydroxymethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile
CID 65256243
1-[4-(hydroxymethyl)-2-nitrophenoxy]-3-methoxypropan-2-ol
CID 63929267
[4-(2-methylsulfanylphenoxy)-3-nitrophenyl]methanol
CID 63648194
4-bromo-1-(2-methylsulfanylethoxy)-2-nitrobenzene
CID 103907582
[3-nitro-4-(2-thiophen-2-ylethoxy)phenyl]methanol
CID 63773650
(3-nitro-4-propan-2-yloxyphenyl)methanol
CID 28963964
(4-nitro-3-pentoxyphenyl)methanol
CID 62115918

Frequently Asked Questions

What is the IUPAC name of [4-(3-methylsulfanylpropoxy)-3-nitrophenyl]methanol?
The IUPAC name of [4-(3-methylsulfanylpropoxy)-3-nitrophenyl]methanol (CID 113473745) is [4-(3-methylsulfanylpropoxy)-3-nitrophenyl]methanol.
What is the SMILES notation for [4-(3-methylsulfanylpropoxy)-3-nitrophenyl]methanol?
The canonical SMILES for [4-(3-methylsulfanylpropoxy)-3-nitrophenyl]methanol is CSCCCOc1ccc(CO)cc1[N+](=O)[O-].
What is the InChIKey of [4-(3-methylsulfanylpropoxy)-3-nitrophenyl]methanol?
The InChIKey is LHWRSFXDKZEFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-17-6-2-5-16-11-4-3-9(8-13)7-10(11)12(14)15/h3-4,7,13H,2,5-6,8H2,1H3.
What are the key properties of [4-(3-methylsulfanylpropoxy)-3-nitrophenyl]methanol?
[4-(3-methylsulfanylpropoxy)-3-nitrophenyl]methanol has a molecular weight of 257.31 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methylsulfanylpropoxy)-3-nitrophenyl]methanol is sourced from PubChem (CID 113473745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).