2,6-bis(2-methylpropyl)-3-nitrobenzenethiol

C14H21NO2S — CID 20504774

IUPAC2,6-bis(2-methylpropyl)-3-nitrobenzenethiol
SMILESCC(C)Cc1ccc([N+](=O)[O-])c(CC(C)C)c1S
InChIInChI=1S/C14H21NO2S/c1-9(2)7-11-5-6-13(15(16)17)12(14(11)18)8-10(3)4/h5-6,9-10,18H,7-8H2,1-4H3
InChIKeyOHNOLSWEJCDIQT-UHFFFAOYSA-N
MW267.39 g/mol
LogP4.28
Rot. Bonds5

About 2,6-bis(2-methylpropyl)-3-nitrobenzenethiol

2,6-bis(2-methylpropyl)-3-nitrobenzenethiol (PubChem CID 20504774) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 2,6-bis(2-methylpropyl)-3-nitrobenzenethiol.

Molecular Properties

Compound Name2,6-bis(2-methylpropyl)-3-nitrobenzenethiol
PubChem CID20504774
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name2,6-bis(2-methylpropyl)-3-nitrobenzenethiol
SMILESCC(C)Cc1ccc([N+](=O)[O-])c(CC(C)C)c1S
InChIInChI=1S/C14H21NO2S/c1-9(2)7-11-5-6-13(15(16)17)12(14(11)18)8-10(3)4/h5-6,9-10,18H,7-8H2,1-4H3
InChIKeyOHNOLSWEJCDIQT-UHFFFAOYSA-N
XLogP4.28
TPSA43.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 54.28
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-(2-methylpropyl)-1,3,5-trinitrobenzene
CID 91204309
1,3-bis(2-methylpropyl)-2-[(2-nitrophenyl)methyl]benzene
CID 159565543
4-(2-methylpropyl)-3-nitropyridine
CID 165439022
N-[5-(2-methylpropyl)-2-nitrophenyl]thiohydroxylamine
CID 57072672
1-(2,6-dichloro-3-nitrophenyl)propan-2-amine
CID 131531071
7-ethyl-4-nitro-2,1,3-benzothiadiazole
CID 12998507
N-[2-(4-chloro-2-nitrophenyl)ethyl]-2-methylpropan-1-amine
CID 62549710
2-(2-bromo-4-methylpentyl)-4-chloro-1-nitrobenzene
CID 115472121
trans-(1R,2R)-2-[4-(2-methylpropyl)-3-nitrophenyl]cyclopropane-1-carboxylic acid
CID 154385823
1-[4-(2-methylpropyl)dibenzothiophen-1-yl]-2-nitrodibenzothiophene
CID 144888288
1,2-dichloro-3-ethyl-4-nitrobenzene
CID 66639996
4-(4-chloro-2-nitrophenyl)-3-methylbutan-2-amine
CID 62101611

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(2-methylpropyl)-3-nitrobenzenethiol?
The IUPAC name of 2,6-bis(2-methylpropyl)-3-nitrobenzenethiol (CID 20504774) is 2,6-bis(2-methylpropyl)-3-nitrobenzenethiol.
What is the SMILES notation for 2,6-bis(2-methylpropyl)-3-nitrobenzenethiol?
The canonical SMILES for 2,6-bis(2-methylpropyl)-3-nitrobenzenethiol is CC(C)Cc1ccc([N+](=O)[O-])c(CC(C)C)c1S.
What is the InChIKey of 2,6-bis(2-methylpropyl)-3-nitrobenzenethiol?
The InChIKey is OHNOLSWEJCDIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-9(2)7-11-5-6-13(15(16)17)12(14(11)18)8-10(3)4/h5-6,9-10,18H,7-8H2,1-4H3.
What are the key properties of 2,6-bis(2-methylpropyl)-3-nitrobenzenethiol?
2,6-bis(2-methylpropyl)-3-nitrobenzenethiol has a molecular weight of 267.39 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(2-methylpropyl)-3-nitrobenzenethiol is sourced from PubChem (CID 20504774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).