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

C12H12ClNO2S2 — CID 175257722

IUPAC2-[2-chloro-2-(4-nitrophenyl)ethenyl]-1,3-dithiane
SMILESO=[N+]([O-])c1ccc(C(Cl)=CC2SCCCS2)cc1
InChIInChI=1S/C12H12ClNO2S2/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
InChIKeyHAXHCRXRHQFADR-UHFFFAOYSA-N
MW301.82 g/mol
LogP4.37
Rot. Bonds3

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

2-[2-chloro-2-(4-nitrophenyl)ethenyl]-1,3-dithiane (PubChem CID 175257722) has the molecular formula C12H12ClNO2S2 and a molecular weight of 301.82 g/mol. Its IUPAC name is 2-[2-chloro-2-(4-nitrophenyl)ethenyl]-1,3-dithiane.

Molecular Properties

Compound Name2-[2-chloro-2-(4-nitrophenyl)ethenyl]-1,3-dithiane
PubChem CID175257722
Molecular FormulaC12H12ClNO2S2
Molecular Weight301.82 g/mol
Exact Mass301.00
IUPAC Name2-[2-chloro-2-(4-nitrophenyl)ethenyl]-1,3-dithiane
SMILESO=[N+]([O-])c1ccc(C(Cl)=CC2SCCCS2)cc1
InChIInChI=1S/C12H12ClNO2S2/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
InChIKeyHAXHCRXRHQFADR-UHFFFAOYSA-N
XLogP4.37
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 54.37
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-[(Z)-2-bromo-2-(4-nitrophenyl)ethenyl]-1,3-dithiane
CID 169086167
4-[1-chloro-2-(4-nitrophenyl)ethenyl]benzenethiol
CID 54560648
1-nitro-4-(1,2,2-triiodoethenyl)benzene
CID 3671977
[chloro-(4-nitrophenyl)methylidene]phosphane
CID 142232880
1-[(Z)-1,2-dibromo-2-(4-nitrophenyl)ethenyl]-4-nitrobenzene
CID 10387830
azepan-1-ium-1-ylidene-(4-nitrophenyl)methanamine
CID 7072756
3-(4-nitrobenzoyl)-1,3-thiazolidine-2-carboxylic acid
CID 3995386
4-nitrobenzoate;vanadium
CID 172712620
2,10-bis(4-nitrophenyl)-1,3,6,9,11,14-hexathiacyclohexadecane
CID 10393342
2,2-dichloro-1-(4-nitrophenyl)ethanone
CID 11148999
2,2,2-trichloro-1-(4-nitrophenyl)ethanone
CID 13050118
N-[(1R)-1-(1-adamantyl)ethyl]-4-nitrobenzamide
CID 7331710

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-2-(4-nitrophenyl)ethenyl]-1,3-dithiane?
The IUPAC name of 2-[2-chloro-2-(4-nitrophenyl)ethenyl]-1,3-dithiane (CID 175257722) is 2-[2-chloro-2-(4-nitrophenyl)ethenyl]-1,3-dithiane.
What is the SMILES notation for 2-[2-chloro-2-(4-nitrophenyl)ethenyl]-1,3-dithiane?
The canonical SMILES for 2-[2-chloro-2-(4-nitrophenyl)ethenyl]-1,3-dithiane is O=[N+]([O-])c1ccc(C(Cl)=CC2SCCCS2)cc1.
What is the InChIKey of 2-[2-chloro-2-(4-nitrophenyl)ethenyl]-1,3-dithiane?
The InChIKey is HAXHCRXRHQFADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2S2/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.
What are the key properties of 2-[2-chloro-2-(4-nitrophenyl)ethenyl]-1,3-dithiane?
2-[2-chloro-2-(4-nitrophenyl)ethenyl]-1,3-dithiane has a molecular weight of 301.82 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-2-(4-nitrophenyl)ethenyl]-1,3-dithiane is sourced from PubChem (CID 175257722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).