2-methyl-2-(4-nitrophenyl)-1,3-dithiane

C11H13NO2S2 — CID 11482249

IUPAC2-methyl-2-(4-nitrophenyl)-1,3-dithiane
SMILESCC1(c2ccc([N+](=O)[O-])cc2)SCCCS1
InChIInChI=1S/C11H13NO2S2/c1-11(15-7-2-8-16-11)9-3-5-10(6-4-9)12(13)14/h3-6H,2,7-8H2,1H3
InChIKeyHAAQEZNFDPEUHI-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.64
Rot. Bonds2

About 2-methyl-2-(4-nitrophenyl)-1,3-dithiane

2-methyl-2-(4-nitrophenyl)-1,3-dithiane (PubChem CID 11482249) has the molecular formula C11H13NO2S2 and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-methyl-2-(4-nitrophenyl)-1,3-dithiane.

Molecular Properties

Compound Name2-methyl-2-(4-nitrophenyl)-1,3-dithiane
PubChem CID11482249
Molecular FormulaC11H13NO2S2
Molecular Weight255.36 g/mol
Exact Mass255.04
IUPAC Name2-methyl-2-(4-nitrophenyl)-1,3-dithiane
SMILESCC1(c2ccc([N+](=O)[O-])cc2)SCCCS1
InChIInChI=1S/C11H13NO2S2/c1-11(15-7-2-8-16-11)9-3-5-10(6-4-9)12(13)14/h3-6H,2,7-8H2,1H3
InChIKeyHAAQEZNFDPEUHI-UHFFFAOYSA-N
XLogP3.64
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.64
H-Bond Donors ≤ 50
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'}

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Related Compounds

4-Nitrobenzyl mercaptan
CID 193619
4-Ethylnitrobenzene
CID 7480
p-Nitrobenzyl thiocyanate
CID 83306
2-(4-Nitrophenyl)-1,3-dithiolane
CID 38770
1-Nitro-4-propylbenzene
CID 82559
1-Nitro-4-(((4-nitrobenzyl)dithio)methyl)benzene
CID 334132
4-(4-Nitrobenzyl)thiomorpholine
CID 762900
2-(3-Nitrophenyl)-1,3-dithiolane
CID 31709
(4-Nitrophenyl)methyl carbamimidothioate
CID 78063
(4-((Benzylsulfinyl)methyl)phenyl)(hydroxy)azane oxide
CID 275689
1-[Bis(benzylsulfonyl)methyl]-4-nitrobenzene
CID 325648
N,N-diethyl-4-(4-nitrophenyl)-1,3-dithiol-2-amine
CID 46877453

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-nitrophenyl)-1,3-dithiane?
The IUPAC name of 2-methyl-2-(4-nitrophenyl)-1,3-dithiane (CID 11482249) is 2-methyl-2-(4-nitrophenyl)-1,3-dithiane.
What is the SMILES notation for 2-methyl-2-(4-nitrophenyl)-1,3-dithiane?
The canonical SMILES for 2-methyl-2-(4-nitrophenyl)-1,3-dithiane is CC1(c2ccc([N+](=O)[O-])cc2)SCCCS1.
What is the InChIKey of 2-methyl-2-(4-nitrophenyl)-1,3-dithiane?
The InChIKey is HAAQEZNFDPEUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S2/c1-11(15-7-2-8-16-11)9-3-5-10(6-4-9)12(13)14/h3-6H,2,7-8H2,1H3.
What are the key properties of 2-methyl-2-(4-nitrophenyl)-1,3-dithiane?
2-methyl-2-(4-nitrophenyl)-1,3-dithiane has a molecular weight of 255.36 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-nitrophenyl)-1,3-dithiane is sourced from PubChem (CID 11482249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).