[5-(3-methylbutylsulfanyl)-2-nitrophenyl]methanol

C12H17NO3S — CID 114057972

IUPAC[5-(3-methylbutylsulfanyl)-2-nitrophenyl]methanol
SMILESCC(C)CCSc1ccc([N+](=O)[O-])c(CO)c1
InChIInChI=1S/C12H17NO3S/c1-9(2)5-6-17-11-3-4-12(13(15)16)10(7-11)8-14/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeyVMWUGTXGQJZSTD-UHFFFAOYSA-N
MW255.34 g/mol
LogP3.23
Rot. Bonds6

About [5-(3-methylbutylsulfanyl)-2-nitrophenyl]methanol

[5-(3-methylbutylsulfanyl)-2-nitrophenyl]methanol (PubChem CID 114057972) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is [5-(3-methylbutylsulfanyl)-2-nitrophenyl]methanol.

Molecular Properties

Compound Name[5-(3-methylbutylsulfanyl)-2-nitrophenyl]methanol
PubChem CID114057972
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name[5-(3-methylbutylsulfanyl)-2-nitrophenyl]methanol
SMILESCC(C)CCSc1ccc([N+](=O)[O-])c(CO)c1
InChIInChI=1S/C12H17NO3S/c1-9(2)5-6-17-11-3-4-12(13(15)16)10(7-11)8-14/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeyVMWUGTXGQJZSTD-UHFFFAOYSA-N
XLogP3.23
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 53.23
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'}

Analyze [5-(3-methylbutylsulfanyl)-2-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

1-[3-(hydroxymethyl)-4-nitrophenyl]-4-(methylamino)butane-1,2-diol
CID 171890926
(1S)-1-[5-(3-methylbutylsulfanyl)-4-nitrothiophen-2-yl]ethanol
CID 107762251
[5-(hydroxymethyl)-2,4-dinitrophenyl]methanol
CID 3316930
4-bromo-2-(3-methylbutyl)-1-nitrobenzene
CID 58195289
2,3-dihydroxy-3-[3-(hydroxymethyl)-4-nitrophenyl]propanoic acid
CID 170824666
N-methyl-4-(3-methylbutylsulfanyl)-3-nitro-N-propan-2-ylbenzamide
CID 78843877
[2-(3-methylbutylsulfanyl)phenyl]methanol
CID 91658036
(2,4,5-trinitrophenyl)methanol
CID 53422846
N',N'-dimethyl-4-(3-methylbutylsulfanyl)-3-nitrobenzohydrazide
CID 9179517
methanol;(2-nitrophenyl)methanol
CID 70046885
N-ethyl-6-(3-methylbutylsulfanyl)-5-nitropyridin-2-amine
CID 107766034
[5-[3-(4-methylphenoxy)propoxy]-2-nitrophenyl]methanol
CID 135019688

Frequently Asked Questions

What is the IUPAC name of [5-(3-methylbutylsulfanyl)-2-nitrophenyl]methanol?
The IUPAC name of [5-(3-methylbutylsulfanyl)-2-nitrophenyl]methanol (CID 114057972) is [5-(3-methylbutylsulfanyl)-2-nitrophenyl]methanol.
What is the SMILES notation for [5-(3-methylbutylsulfanyl)-2-nitrophenyl]methanol?
The canonical SMILES for [5-(3-methylbutylsulfanyl)-2-nitrophenyl]methanol is CC(C)CCSc1ccc([N+](=O)[O-])c(CO)c1.
What is the InChIKey of [5-(3-methylbutylsulfanyl)-2-nitrophenyl]methanol?
The InChIKey is VMWUGTXGQJZSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-9(2)5-6-17-11-3-4-12(13(15)16)10(7-11)8-14/h3-4,7,9,14H,5-6,8H2,1-2H3.
What are the key properties of [5-(3-methylbutylsulfanyl)-2-nitrophenyl]methanol?
[5-(3-methylbutylsulfanyl)-2-nitrophenyl]methanol has a molecular weight of 255.34 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-methylbutylsulfanyl)-2-nitrophenyl]methanol is sourced from PubChem (CID 114057972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).