2-[1-(4-chloro-3-nitrophenyl)-2-nitroethyl]sulfanylethanamine

C10H12ClN3O4S — CID 3008565

IUPAC2-[1-(4-chloro-3-nitrophenyl)-2-nitroethyl]sulfanylethanamine
SMILESNCCSC(C[N+](=O)[O-])c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H12ClN3O4S/c11-8-2-1-7(5-9(8)14(17)18)10(6-13(15)16)19-4-3-12/h1-2,5,10H,3-4,6,12H2
InChIKeyVLDVBBKTPYZQBA-UHFFFAOYSA-N
MW305.74 g/mol
LogP2.26
Rot. Bonds7

About 2-[1-(4-chloro-3-nitrophenyl)-2-nitroethyl]sulfanylethanamine

2-[1-(4-chloro-3-nitrophenyl)-2-nitroethyl]sulfanylethanamine (PubChem CID 3008565) has the molecular formula C10H12ClN3O4S and a molecular weight of 305.74 g/mol. Its IUPAC name is 2-[1-(4-chloro-3-nitrophenyl)-2-nitroethyl]sulfanylethanamine.

Molecular Properties

Compound Name2-[1-(4-chloro-3-nitrophenyl)-2-nitroethyl]sulfanylethanamine
PubChem CID3008565
Molecular FormulaC10H12ClN3O4S
Molecular Weight305.74 g/mol
Exact Mass305.02
IUPAC Name2-[1-(4-chloro-3-nitrophenyl)-2-nitroethyl]sulfanylethanamine
SMILESNCCSC(C[N+](=O)[O-])c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H12ClN3O4S/c11-8-2-1-7(5-9(8)14(17)18)10(6-13(15)16)19-4-3-12/h1-2,5,10H,3-4,6,12H2
InChIKeyVLDVBBKTPYZQBA-UHFFFAOYSA-N
XLogP2.26
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[1-(4-chloro-3-nitrophenyl)-2-nitroethyl]sulfanylethanamine?
The IUPAC name of 2-[1-(4-chloro-3-nitrophenyl)-2-nitroethyl]sulfanylethanamine (CID 3008565) is 2-[1-(4-chloro-3-nitrophenyl)-2-nitroethyl]sulfanylethanamine.
What is the SMILES notation for 2-[1-(4-chloro-3-nitrophenyl)-2-nitroethyl]sulfanylethanamine?
The canonical SMILES for 2-[1-(4-chloro-3-nitrophenyl)-2-nitroethyl]sulfanylethanamine is NCCSC(C[N+](=O)[O-])c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[1-(4-chloro-3-nitrophenyl)-2-nitroethyl]sulfanylethanamine?
The InChIKey is VLDVBBKTPYZQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O4S/c11-8-2-1-7(5-9(8)14(17)18)10(6-13(15)16)19-4-3-12/h1-2,5,10H,3-4,6,12H2.
What are the key properties of 2-[1-(4-chloro-3-nitrophenyl)-2-nitroethyl]sulfanylethanamine?
2-[1-(4-chloro-3-nitrophenyl)-2-nitroethyl]sulfanylethanamine has a molecular weight of 305.74 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chloro-3-nitrophenyl)-2-nitroethyl]sulfanylethanamine is sourced from PubChem (CID 3008565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).