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

C10H14Cl2N2O2S — CID 23724975

IUPAC2-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethanamine;hydrochloride
SMILESCl.NCCSC(C[N+](=O)[O-])c1ccccc1Cl
InChIInChI=1S/C10H13ClN2O2S.ClH/c11-9-4-2-1-3-8(9)10(7-13(14)15)16-6-5-12;/h1-4,10H,5-7,12H2;1H
InChIKeyGDTAMXIEGHVJQA-UHFFFAOYSA-N
MW297.21 g/mol
LogP2.77
Rot. Bonds6

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

2-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethanamine;hydrochloride (PubChem CID 23724975) has the molecular formula C10H14Cl2N2O2S and a molecular weight of 297.21 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethanamine;hydrochloride.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethanamine;hydrochloride
PubChem CID23724975
Molecular FormulaC10H14Cl2N2O2S
Molecular Weight297.21 g/mol
Exact Mass296.02
IUPAC Name2-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethanamine;hydrochloride
SMILESCl.NCCSC(C[N+](=O)[O-])c1ccccc1Cl
InChIInChI=1S/C10H13ClN2O2S.ClH/c11-9-4-2-1-3-8(9)10(7-13(14)15)16-6-5-12;/h1-4,10H,5-7,12H2;1H
InChIKeyGDTAMXIEGHVJQA-UHFFFAOYSA-N
XLogP2.77
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.21
LogP ≤ 52.77
H-Bond Donors ≤ 51
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-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethanamine
CID 15031
2-[1-(4-bromophenyl)-2-nitroethyl]sulfanylethanamine
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2-[1-(4-methyl-2-nitrophenyl)-2-nitroethyl]sulfanylethanamine
CID 3008558
(1S)-1-(2-chlorophenyl)-2-nitroethanol
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1-chloro-2-(1-nitroethyl)benzene
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[2-nitro-1-(2-nitroethylsulfanyl)ethyl]benzene
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1-chloro-2-[(2S,3S)-1,3-dinitropentan-2-yl]benzene
CID 15940431
(3R)-3-(2-chlorophenyl)-4-nitrobutanoic acid
CID 94688236
(4R)-4-(2-chlorophenyl)-5-nitropentan-2-one
CID 132524338
(2-nitro-1-pentylsulfanylethyl)benzene
CID 25207858
(2S,3S)-2-(2-chlorophenyl)-3-(4-fluorophenyl)-4-nitrobutanal
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1-chloro-2-(1-diphenoxyphosphoryl-2-nitroethyl)benzene
CID 135034745

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethanamine;hydrochloride?
The IUPAC name of 2-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethanamine;hydrochloride (CID 23724975) is 2-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethanamine;hydrochloride.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethanamine;hydrochloride?
The canonical SMILES for 2-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethanamine;hydrochloride is Cl.NCCSC(C[N+](=O)[O-])c1ccccc1Cl.
What is the InChIKey of 2-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethanamine;hydrochloride?
The InChIKey is GDTAMXIEGHVJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O2S.ClH/c11-9-4-2-1-3-8(9)10(7-13(14)15)16-6-5-12;/h1-4,10H,5-7,12H2;1H.
What are the key properties of 2-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethanamine;hydrochloride?
2-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethanamine;hydrochloride has a molecular weight of 297.21 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethanamine;hydrochloride is sourced from PubChem (CID 23724975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).