[1,1-bis(ethylsulfanyl)-2-nitroethyl]benzene

C12H17NO2S2 — CID 13227133

IUPAC[1,1-bis(ethylsulfanyl)-2-nitroethyl]benzene
SMILESCCSC(C[N+](=O)[O-])(SCC)c1ccccc1
InChIInChI=1S/C12H17NO2S2/c1-3-16-12(17-4-2,10-13(14)15)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
InChIKeyOFCBVSWMNDJGRD-UHFFFAOYSA-N
MW271.41 g/mol
LogP3.62
Rot. Bonds7

About [1,1-bis(ethylsulfanyl)-2-nitroethyl]benzene

[1,1-bis(ethylsulfanyl)-2-nitroethyl]benzene (PubChem CID 13227133) has the molecular formula C12H17NO2S2 and a molecular weight of 271.41 g/mol. Its IUPAC name is [1,1-bis(ethylsulfanyl)-2-nitroethyl]benzene.

Molecular Properties

Compound Name[1,1-bis(ethylsulfanyl)-2-nitroethyl]benzene
PubChem CID13227133
Molecular FormulaC12H17NO2S2
Molecular Weight271.41 g/mol
Exact Mass271.07
IUPAC Name[1,1-bis(ethylsulfanyl)-2-nitroethyl]benzene
SMILESCCSC(C[N+](=O)[O-])(SCC)c1ccccc1
InChIInChI=1S/C12H17NO2S2/c1-3-16-12(17-4-2,10-13(14)15)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
InChIKeyOFCBVSWMNDJGRD-UHFFFAOYSA-N
XLogP3.62
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,1-bis(ethylsulfanyl)-2-nitroethyl]benzene?
The IUPAC name of [1,1-bis(ethylsulfanyl)-2-nitroethyl]benzene (CID 13227133) is [1,1-bis(ethylsulfanyl)-2-nitroethyl]benzene.
What is the SMILES notation for [1,1-bis(ethylsulfanyl)-2-nitroethyl]benzene?
The canonical SMILES for [1,1-bis(ethylsulfanyl)-2-nitroethyl]benzene is CCSC(C[N+](=O)[O-])(SCC)c1ccccc1.
What is the InChIKey of [1,1-bis(ethylsulfanyl)-2-nitroethyl]benzene?
The InChIKey is OFCBVSWMNDJGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S2/c1-3-16-12(17-4-2,10-13(14)15)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3.
What are the key properties of [1,1-bis(ethylsulfanyl)-2-nitroethyl]benzene?
[1,1-bis(ethylsulfanyl)-2-nitroethyl]benzene has a molecular weight of 271.41 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-bis(ethylsulfanyl)-2-nitroethyl]benzene is sourced from PubChem (CID 13227133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).