(2S,4R)-4-methyl-2-[(E)-2-(2-nitrophenyl)ethenyl]-1,3-dithiolane

C12H13NO2S2 — CID 51708039

IUPAC(2S,4R)-4-methyl-2-[(E)-2-(2-nitrophenyl)ethenyl]-1,3-dithiolane
SMILESC[C@@H]1CS[C@H](/C=C/c2ccccc2[N+](=O)[O-])S1
InChIInChI=1S/C12H13NO2S2/c1-9-8-16-12(17-9)7-6-10-4-2-3-5-11(10)13(14)15/h2-7,9,12H,8H2,1H3/b7-6+/t9-,12+/m1/s1
InChIKeyFSFJFWRVPPIIFR-VACNFSINSA-N
MW267.38 g/mol
LogP3.80
Rot. Bonds3

About (2S,4R)-4-methyl-2-[(E)-2-(2-nitrophenyl)ethenyl]-1,3-dithiolane

(2S,4R)-4-methyl-2-[(E)-2-(2-nitrophenyl)ethenyl]-1,3-dithiolane (PubChem CID 51708039) has the molecular formula C12H13NO2S2 and a molecular weight of 267.38 g/mol. Its IUPAC name is (2S,4R)-4-methyl-2-[(E)-2-(2-nitrophenyl)ethenyl]-1,3-dithiolane.

Molecular Properties

Compound Name(2S,4R)-4-methyl-2-[(E)-2-(2-nitrophenyl)ethenyl]-1,3-dithiolane
PubChem CID51708039
Molecular FormulaC12H13NO2S2
Molecular Weight267.38 g/mol
Exact Mass267.04
IUPAC Name(2S,4R)-4-methyl-2-[(E)-2-(2-nitrophenyl)ethenyl]-1,3-dithiolane
SMILESC[C@@H]1CS[C@H](/C=C/c2ccccc2[N+](=O)[O-])S1
InChIInChI=1S/C12H13NO2S2/c1-9-8-16-12(17-9)7-6-10-4-2-3-5-11(10)13(14)15/h2-7,9,12H,8H2,1H3/b7-6+/t9-,12+/m1/s1
InChIKeyFSFJFWRVPPIIFR-VACNFSINSA-N
XLogP3.80
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 53.80
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-[(E)-2-(2-nitrophenyl)ethenyl]oxirane
CID 11819867
4-[(E)-2-(2-nitrophenyl)ethenyl]piperidine
CID 89361695
1-[(E)-but-1-enyl]-2-nitrobenzene
CID 15667952
1,5-dinitro-4-[(Z)-2-(2-nitrophenyl)ethenyl]-2-[(E)-2-(2-nitrophenyl)ethenyl]benzene
CID 95239992
(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790
ethane;2-nitrobenzaldehyde
CID 91029364
(Z,2E)-2-[(4R)-4-methyl-1,3-dithiolan-2-ylidene]-5-(2-nitrophenyl)-1-phenylpent-4-ene-1,3-dione
CID 99902660
2-[(E)-2-(2-nitrophenyl)ethenyl]aniline
CID 11053766
2-[2-(2-nitrophenyl)ethenyl]aniline
CID 53440979
(5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione
CID 5382706
1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
CID 91254443
(3S,5R)-3,5-dimethyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidin-1-ium
CID 7445086

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-methyl-2-[(E)-2-(2-nitrophenyl)ethenyl]-1,3-dithiolane?
The IUPAC name of (2S,4R)-4-methyl-2-[(E)-2-(2-nitrophenyl)ethenyl]-1,3-dithiolane (CID 51708039) is (2S,4R)-4-methyl-2-[(E)-2-(2-nitrophenyl)ethenyl]-1,3-dithiolane.
What is the SMILES notation for (2S,4R)-4-methyl-2-[(E)-2-(2-nitrophenyl)ethenyl]-1,3-dithiolane?
The canonical SMILES for (2S,4R)-4-methyl-2-[(E)-2-(2-nitrophenyl)ethenyl]-1,3-dithiolane is C[C@@H]1CS[C@H](/C=C/c2ccccc2[N+](=O)[O-])S1.
What is the InChIKey of (2S,4R)-4-methyl-2-[(E)-2-(2-nitrophenyl)ethenyl]-1,3-dithiolane?
The InChIKey is FSFJFWRVPPIIFR-VACNFSINSA-N. The full InChI is InChI=1S/C12H13NO2S2/c1-9-8-16-12(17-9)7-6-10-4-2-3-5-11(10)13(14)15/h2-7,9,12H,8H2,1H3/b7-6+/t9-,12+/m1/s1.
What are the key properties of (2S,4R)-4-methyl-2-[(E)-2-(2-nitrophenyl)ethenyl]-1,3-dithiolane?
(2S,4R)-4-methyl-2-[(E)-2-(2-nitrophenyl)ethenyl]-1,3-dithiolane has a molecular weight of 267.38 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-methyl-2-[(E)-2-(2-nitrophenyl)ethenyl]-1,3-dithiolane is sourced from PubChem (CID 51708039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).