2-[(Z)-2-bromo-2-(4-nitrophenyl)ethenyl]-1,3-dithiane

C12H12BrNO2S2 — CID 169086167

IUPAC2-[(Z)-2-bromo-2-(4-nitrophenyl)ethenyl]-1,3-dithiane
SMILESO=[N+]([O-])c1ccc(/C(Br)=C/C2SCCCS2)cc1
InChIInChI=1S/C12H12BrNO2S2/c13-11(8-12-17-6-1-7-18-12)9-2-4-10(5-3-9)14(15)16/h2-5,8,12H,1,6-7H2/b11-8-
InChIKeyHHIXMTHKTVXRPG-FLIBITNWSA-N
MW346.27 g/mol
LogP4.53
Rot. Bonds3

About 2-[(Z)-2-bromo-2-(4-nitrophenyl)ethenyl]-1,3-dithiane

2-[(Z)-2-bromo-2-(4-nitrophenyl)ethenyl]-1,3-dithiane (PubChem CID 169086167) has the molecular formula C12H12BrNO2S2 and a molecular weight of 346.27 g/mol. Its IUPAC name is 2-[(Z)-2-bromo-2-(4-nitrophenyl)ethenyl]-1,3-dithiane.

Molecular Properties

Compound Name2-[(Z)-2-bromo-2-(4-nitrophenyl)ethenyl]-1,3-dithiane
PubChem CID169086167
Molecular FormulaC12H12BrNO2S2
Molecular Weight346.27 g/mol
Exact Mass344.95
IUPAC Name2-[(Z)-2-bromo-2-(4-nitrophenyl)ethenyl]-1,3-dithiane
SMILESO=[N+]([O-])c1ccc(/C(Br)=C/C2SCCCS2)cc1
InChIInChI=1S/C12H12BrNO2S2/c13-11(8-12-17-6-1-7-18-12)9-2-4-10(5-3-9)14(15)16/h2-5,8,12H,1,6-7H2/b11-8-
InChIKeyHHIXMTHKTVXRPG-FLIBITNWSA-N
XLogP4.53
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 54.53
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

2-[2-chloro-2-(4-nitrophenyl)ethenyl]-1,3-dithiane
CID 175257722
(Z)-3-bromo-3-(4-nitrophenyl)prop-2-enoate
CID 6931856
1-[(Z)-1,2-dibromo-2-(4-nitrophenyl)ethenyl]-4-nitrobenzene
CID 10387830
3-(4-nitrobenzoyl)-1,3-thiazolidine-2-carboxylic acid
CID 3995386
N-[(1S,2S)-2-hydroxycyclopentyl]-4-nitrobenzamide
CID 95562447
4-nitrobenzoate;vanadium
CID 172712620
1-nitro-4-(1,2,2-triiodoethenyl)benzene
CID 3671977
2-methyl-N-[(4-nitrophenyl)methyl]thian-3-amine
CID 79957396
1-(4-nitrophenyl)but-3-en-1-one
CID 11735654
4-hydroxy-4-(4-nitrophenyl)-2-oxobut-3-enoic acid
CID 911021
1-(1,1-dibromobut-1-en-2-yl)-4-nitrobenzene
CID 129137304
2,10-bis(4-nitrophenyl)-1,3,6,9,11,14-hexathiacyclohexadecane
CID 10393342

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-bromo-2-(4-nitrophenyl)ethenyl]-1,3-dithiane?
The IUPAC name of 2-[(Z)-2-bromo-2-(4-nitrophenyl)ethenyl]-1,3-dithiane (CID 169086167) is 2-[(Z)-2-bromo-2-(4-nitrophenyl)ethenyl]-1,3-dithiane.
What is the SMILES notation for 2-[(Z)-2-bromo-2-(4-nitrophenyl)ethenyl]-1,3-dithiane?
The canonical SMILES for 2-[(Z)-2-bromo-2-(4-nitrophenyl)ethenyl]-1,3-dithiane is O=[N+]([O-])c1ccc(/C(Br)=C/C2SCCCS2)cc1.
What is the InChIKey of 2-[(Z)-2-bromo-2-(4-nitrophenyl)ethenyl]-1,3-dithiane?
The InChIKey is HHIXMTHKTVXRPG-FLIBITNWSA-N. The full InChI is InChI=1S/C12H12BrNO2S2/c13-11(8-12-17-6-1-7-18-12)9-2-4-10(5-3-9)14(15)16/h2-5,8,12H,1,6-7H2/b11-8-.
What are the key properties of 2-[(Z)-2-bromo-2-(4-nitrophenyl)ethenyl]-1,3-dithiane?
2-[(Z)-2-bromo-2-(4-nitrophenyl)ethenyl]-1,3-dithiane has a molecular weight of 346.27 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-bromo-2-(4-nitrophenyl)ethenyl]-1,3-dithiane is sourced from PubChem (CID 169086167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).