1-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethanamine;hydrochloride

C10H14Cl2N2O2S — CID 20975651

IUPAC1-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethanamine;hydrochloride
SMILESCC(N)SC(C[N+](=O)[O-])c1ccccc1Cl.Cl
InChIInChI=1S/C10H13ClN2O2S.ClH/c1-7(12)16-10(6-13(14)15)8-4-2-3-5-9(8)11;/h2-5,7,10H,6,12H2,1H3;1H
InChIKeyCOLWBPAQUKDSCV-UHFFFAOYSA-N
MW297.21 g/mol
LogP3.12
Rot. Bonds5

About 1-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethanamine;hydrochloride

1-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethanamine;hydrochloride (PubChem CID 20975651) has the molecular formula C10H14Cl2N2O2S and a molecular weight of 297.21 g/mol. Its IUPAC name is 1-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethanamine;hydrochloride
PubChem CID20975651
Molecular FormulaC10H14Cl2N2O2S
Molecular Weight297.21 g/mol
Exact Mass296.02
IUPAC Name1-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethanamine;hydrochloride
SMILESCC(N)SC(C[N+](=O)[O-])c1ccccc1Cl.Cl
InChIInChI=1S/C10H13ClN2O2S.ClH/c1-7(12)16-10(6-13(14)15)8-4-2-3-5-9(8)11;/h2-5,7,10H,6,12H2,1H3;1H
InChIKeyCOLWBPAQUKDSCV-UHFFFAOYSA-N
XLogP3.12
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.21
LogP ≤ 53.12
H-Bond Donors ≤ 51
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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Related Compounds

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CID 15030
CID 15030
Nitralamine
CID 15031
2-[1-(4-Chlorophenyl)-2-nitro-ethyl]sulfanylethanamine
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CID 3008554
2-[1-(4-Chlorophenyl)-2-nitro-propyl]sulfanylethanamine
CID 3008566
2-[1-(3-Chlorophenyl)-2-nitro-ethyl]sulfanylethanamine
CID 3008570
2-[1-(2,4-Dichlorophenyl)-2-nitro-ethyl]sulfanylethanamine
CID 3008571
2-[1-(3,4-Dichlorophenyl)-2-nitro-ethyl]sulfanylethanamine
CID 3008572
2-[1-(2,6-Dichlorophenyl)-2-nitro-butyl]sulfanylethanamine
CID 3008573
1-[1,1-Bis(ethylsulfanyl)-2-nitroethyl]-3-chlorobenzene
CID 13227135
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CID 44185656

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethanamine;hydrochloride?
The IUPAC name of 1-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethanamine;hydrochloride (CID 20975651) is 1-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethanamine;hydrochloride.
What is the SMILES notation for 1-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethanamine;hydrochloride?
The canonical SMILES for 1-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethanamine;hydrochloride is CC(N)SC(C[N+](=O)[O-])c1ccccc1Cl.Cl.
What is the InChIKey of 1-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethanamine;hydrochloride?
The InChIKey is COLWBPAQUKDSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O2S.ClH/c1-7(12)16-10(6-13(14)15)8-4-2-3-5-9(8)11;/h2-5,7,10H,6,12H2,1H3;1H.
What are the key properties of 1-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethanamine;hydrochloride?
1-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethanamine;hydrochloride has a molecular weight of 297.21 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethanamine;hydrochloride is sourced from PubChem (CID 20975651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).