1-tert-butylsulfanyl-2-nitrobenzene

C10H13NO2S — CID 15655967

IUPAC1-tert-butylsulfanyl-2-nitrobenzene
SMILESCC(C)(C)Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H13NO2S/c1-10(2,3)14-9-7-5-4-6-8(9)11(12)13/h4-7H,1-3H3
InChIKeyXAVLXHIVEHKAEI-UHFFFAOYSA-N
MW211.29 g/mol
LogP3.49
Rot. Bonds2

About 1-tert-butylsulfanyl-2-nitrobenzene

1-tert-butylsulfanyl-2-nitrobenzene (PubChem CID 15655967) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-2-nitrobenzene.

Molecular Properties

Compound Name1-tert-butylsulfanyl-2-nitrobenzene
PubChem CID15655967
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name1-tert-butylsulfanyl-2-nitrobenzene
SMILESCC(C)(C)Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H13NO2S/c1-10(2,3)14-9-7-5-4-6-8(9)11(12)13/h4-7H,1-3H3
InChIKeyXAVLXHIVEHKAEI-UHFFFAOYSA-N
XLogP3.49
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 53.49
H-Bond Donors ≤ 50
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'}

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Related Compounds

3,3-dimethyl-1-(2-nitrophenyl)sulfanylbutan-2-amine
CID 64609514
1-(2-nitrophenyl)sulfanylpropan-2-one
CID 822986
1-butylsulfanyl-2-nitrobenzene
CID 12646349
N-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfanylbutan-2-amine
CID 64611977
1-(difluoromethylsulfanyl)-2-nitrobenzene
CID 131851739
1-nitro-2-(4-propan-2-ylphenyl)sulfanylbenzene
CID 59410267
1-(tert-butylamino)-3-(2-nitrophenyl)sulfanylpropan-2-ol
CID 115476311
3,3-dimethyl-1-(2-nitrophenyl)sulfanyl-N-propylbutan-2-amine
CID 64610553
tert-butyl N-(2-nitrophenyl)sulfanylcarbamate
CID 145201924
N-methyl-4-(2-nitrophenyl)sulfanylbutan-2-amine
CID 64610742
ethane;(3R)-3-methyl-4-(2-nitrophenyl)sulfanylbutan-2-one
CID 91585460
1-(butan-2-yldisulfanyl)-2-nitrobenzene
CID 24997136

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-2-nitrobenzene?
The IUPAC name of 1-tert-butylsulfanyl-2-nitrobenzene (CID 15655967) is 1-tert-butylsulfanyl-2-nitrobenzene.
What is the SMILES notation for 1-tert-butylsulfanyl-2-nitrobenzene?
The canonical SMILES for 1-tert-butylsulfanyl-2-nitrobenzene is CC(C)(C)Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-tert-butylsulfanyl-2-nitrobenzene?
The InChIKey is XAVLXHIVEHKAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-10(2,3)14-9-7-5-4-6-8(9)11(12)13/h4-7H,1-3H3.
What are the key properties of 1-tert-butylsulfanyl-2-nitrobenzene?
1-tert-butylsulfanyl-2-nitrobenzene has a molecular weight of 211.29 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-2-nitrobenzene is sourced from PubChem (CID 15655967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).