N-(2-nitrophenyl)-1,1-dioxothian-4-amine

C11H14N2O4S — CID 43615402

IUPACN-(2-nitrophenyl)-1,1-dioxothian-4-amine
SMILESO=[N+]([O-])c1ccccc1NC1CCS(=O)(=O)CC1
InChIInChI=1S/C11H14N2O4S/c14-13(15)11-4-2-1-3-10(11)12-9-5-7-18(16,17)8-6-9/h1-4,9,12H,5-8H2
InChIKeyBZMUHBGACXCMIL-UHFFFAOYSA-N
MW270.31 g/mol
LogP1.58
Rot. Bonds3

About N-(2-nitrophenyl)-1,1-dioxothian-4-amine

N-(2-nitrophenyl)-1,1-dioxothian-4-amine (PubChem CID 43615402) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is N-(2-nitrophenyl)-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-(2-nitrophenyl)-1,1-dioxothian-4-amine
PubChem CID43615402
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC NameN-(2-nitrophenyl)-1,1-dioxothian-4-amine
SMILESO=[N+]([O-])c1ccccc1NC1CCS(=O)(=O)CC1
InChIInChI=1S/C11H14N2O4S/c14-13(15)11-4-2-1-3-10(11)12-9-5-7-18(16,17)8-6-9/h1-4,9,12H,5-8H2
InChIKeyBZMUHBGACXCMIL-UHFFFAOYSA-N
XLogP1.58
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(4-methoxycyclohexyl)-2-nitroaniline
CID 113414363
N-[4-(2-methylbutan-2-yl)cyclohexyl]-2-nitroaniline
CID 43225012
N-(3-methoxycyclobutyl)-2-nitroaniline
CID 104576705
N-(2-nitrophenyl)bicyclo[3.3.1]nonan-3-amine
CID 58349732
N-(2-nitrophenyl)-1-propan-2-ylpiperidin-4-amine
CID 43222290
N-(2-chlorophenyl)-1,1-dioxothian-4-amine
CID 43511535
N-(4-fluoro-3-nitrophenyl)-1,1-dioxothian-4-amine
CID 43719371
3-[(1,1-dioxothiolan-3-yl)amino]-4-nitrobenzoic acid
CID 82784084
N-(4-bromo-5-fluoro-2-nitrophenyl)-1,1-dioxothian-4-amine
CID 66109875
N-(5-fluoro-4-iodo-2-nitrophenyl)-1,1-dioxothian-4-amine
CID 66100233
2-nitro-N-(3-propan-2-ylcyclohexyl)aniline
CID 107448138
N-(2-methyl-3-nitrophenyl)-1,1-dioxothian-3-amine
CID 63909898

Frequently Asked Questions

What is the IUPAC name of N-(2-nitrophenyl)-1,1-dioxothian-4-amine?
The IUPAC name of N-(2-nitrophenyl)-1,1-dioxothian-4-amine (CID 43615402) is N-(2-nitrophenyl)-1,1-dioxothian-4-amine.
What is the SMILES notation for N-(2-nitrophenyl)-1,1-dioxothian-4-amine?
The canonical SMILES for N-(2-nitrophenyl)-1,1-dioxothian-4-amine is O=[N+]([O-])c1ccccc1NC1CCS(=O)(=O)CC1.
What is the InChIKey of N-(2-nitrophenyl)-1,1-dioxothian-4-amine?
The InChIKey is BZMUHBGACXCMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c14-13(15)11-4-2-1-3-10(11)12-9-5-7-18(16,17)8-6-9/h1-4,9,12H,5-8H2.
What are the key properties of N-(2-nitrophenyl)-1,1-dioxothian-4-amine?
N-(2-nitrophenyl)-1,1-dioxothian-4-amine has a molecular weight of 270.31 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-nitrophenyl)-1,1-dioxothian-4-amine is sourced from PubChem (CID 43615402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).