(1-ethylsulfanyl-2-nitroethyl)benzene

C10H13NO2S — CID 86206028

IUPAC(1-ethylsulfanyl-2-nitroethyl)benzene
SMILESCCSC(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C10H13NO2S/c1-2-14-10(8-11(12)13)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
InChIKeyOFUZOSOFJZDBJB-UHFFFAOYSA-N
MW211.29 g/mol
LogP2.76
Rot. Bonds5

About (1-ethylsulfanyl-2-nitroethyl)benzene

(1-ethylsulfanyl-2-nitroethyl)benzene (PubChem CID 86206028) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is (1-ethylsulfanyl-2-nitroethyl)benzene.

Molecular Properties

Compound Name(1-ethylsulfanyl-2-nitroethyl)benzene
PubChem CID86206028
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name(1-ethylsulfanyl-2-nitroethyl)benzene
SMILESCCSC(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C10H13NO2S/c1-2-14-10(8-11(12)13)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
InChIKeyOFUZOSOFJZDBJB-UHFFFAOYSA-N
XLogP2.76
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (1-ethylsulfanyl-2-nitroethyl)benzene?
The IUPAC name of (1-ethylsulfanyl-2-nitroethyl)benzene (CID 86206028) is (1-ethylsulfanyl-2-nitroethyl)benzene.
What is the SMILES notation for (1-ethylsulfanyl-2-nitroethyl)benzene?
The canonical SMILES for (1-ethylsulfanyl-2-nitroethyl)benzene is CCSC(C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (1-ethylsulfanyl-2-nitroethyl)benzene?
The InChIKey is OFUZOSOFJZDBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-2-14-10(8-11(12)13)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3.
What are the key properties of (1-ethylsulfanyl-2-nitroethyl)benzene?
(1-ethylsulfanyl-2-nitroethyl)benzene has a molecular weight of 211.29 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylsulfanyl-2-nitroethyl)benzene is sourced from PubChem (CID 86206028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).