2-butyl-6-methyl-4-nitrobenzenethiol

C11H15NO2S — CID 173435512

IUPAC2-butyl-6-methyl-4-nitrobenzenethiol
SMILESCCCCc1cc([N+](=O)[O-])cc(C)c1S
InChIInChI=1S/C11H15NO2S/c1-3-4-5-9-7-10(12(13)14)6-8(2)11(9)15/h6-7,15H,3-5H2,1-2H3
InChIKeyALQRBTURFFZGBB-UHFFFAOYSA-N
MW225.31 g/mol
LogP3.53
Rot. Bonds4

About 2-butyl-6-methyl-4-nitrobenzenethiol

2-butyl-6-methyl-4-nitrobenzenethiol (PubChem CID 173435512) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 2-butyl-6-methyl-4-nitrobenzenethiol.

Molecular Properties

Compound Name2-butyl-6-methyl-4-nitrobenzenethiol
PubChem CID173435512
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name2-butyl-6-methyl-4-nitrobenzenethiol
SMILESCCCCc1cc([N+](=O)[O-])cc(C)c1S
InChIInChI=1S/C11H15NO2S/c1-3-4-5-9-7-10(12(13)14)6-8(2)11(9)15/h6-7,15H,3-5H2,1-2H3
InChIKeyALQRBTURFFZGBB-UHFFFAOYSA-N
XLogP3.53
TPSA43.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,6-dibutyl-4-nitrophenol
CID 54366619
2,3-dibutyl-5-nitroaniline
CID 67257238
2-chloro-6-methyl-4-nitrobenzenethiol
CID 119001206
1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-4-nitrobenzene
CID 22217045
1-(3-bromopropyl)-2-methyl-4-nitrobenzene
CID 118847726
1,2-bis(ethenyl)-3-methyl-5-nitrobenzene
CID 142394225
2,6-dimethyl-4-nitrophenolate
CID 6993803
2-fluoro-3-methyl-5-nitrobenzenethiol
CID 130926055
2-ethoxy-1,3-dimethyl-5-nitrobenzene
CID 13343824
N-hexyl-2-methyl-4-nitrobenzenesulfonamide
CID 37477665
bis(propan-1-amine);1,3,5-trinitrobenzene
CID 71444758
2-fluoro-4-nitro-1-tetradecylbenzene
CID 141232177

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-methyl-4-nitrobenzenethiol?
The IUPAC name of 2-butyl-6-methyl-4-nitrobenzenethiol (CID 173435512) is 2-butyl-6-methyl-4-nitrobenzenethiol.
What is the SMILES notation for 2-butyl-6-methyl-4-nitrobenzenethiol?
The canonical SMILES for 2-butyl-6-methyl-4-nitrobenzenethiol is CCCCc1cc([N+](=O)[O-])cc(C)c1S.
What is the InChIKey of 2-butyl-6-methyl-4-nitrobenzenethiol?
The InChIKey is ALQRBTURFFZGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-3-4-5-9-7-10(12(13)14)6-8(2)11(9)15/h6-7,15H,3-5H2,1-2H3.
What are the key properties of 2-butyl-6-methyl-4-nitrobenzenethiol?
2-butyl-6-methyl-4-nitrobenzenethiol has a molecular weight of 225.31 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-methyl-4-nitrobenzenethiol is sourced from PubChem (CID 173435512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).