2-[1-(5-chlorothiophen-2-yl)-2-nitroethyl]sulfanylethanamine

C8H11ClN2O2S2 — CID 3008581

IUPAC2-[1-(5-chlorothiophen-2-yl)-2-nitroethyl]sulfanylethanamine
SMILESNCCSC(C[N+](=O)[O-])c1ccc(Cl)s1
InChIInChI=1S/C8H11ClN2O2S2/c9-8-2-1-6(15-8)7(5-11(12)13)14-4-3-10/h1-2,7H,3-5,10H2
InChIKeyYRWBEDSVMBETKK-UHFFFAOYSA-N
MW266.77 g/mol
LogP2.41
Rot. Bonds6

About 2-[1-(5-chlorothiophen-2-yl)-2-nitroethyl]sulfanylethanamine

2-[1-(5-chlorothiophen-2-yl)-2-nitroethyl]sulfanylethanamine (PubChem CID 3008581) has the molecular formula C8H11ClN2O2S2 and a molecular weight of 266.77 g/mol. Its IUPAC name is 2-[1-(5-chlorothiophen-2-yl)-2-nitroethyl]sulfanylethanamine.

Molecular Properties

Compound Name2-[1-(5-chlorothiophen-2-yl)-2-nitroethyl]sulfanylethanamine
PubChem CID3008581
Molecular FormulaC8H11ClN2O2S2
Molecular Weight266.77 g/mol
Exact Mass266.00
IUPAC Name2-[1-(5-chlorothiophen-2-yl)-2-nitroethyl]sulfanylethanamine
SMILESNCCSC(C[N+](=O)[O-])c1ccc(Cl)s1
InChIInChI=1S/C8H11ClN2O2S2/c9-8-2-1-6(15-8)7(5-11(12)13)14-4-3-10/h1-2,7H,3-5,10H2
InChIKeyYRWBEDSVMBETKK-UHFFFAOYSA-N
XLogP2.41
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(5-Chlorothiophen-2-YL)ethan-1-amine
CID 12968025
2-[1-(5-Ethyl-2-thienyl)-2-nitro-ethyl]sulfanylethanamine
CID 3008579
2-[2-Nitro-1-(2-thienyl)propyl]sulfanylethanamine
CID 3008580
2-(2-Nitro-1-prop-2-enylsulfanylethyl)thiophene
CID 9837502
5-Chloro-alpha-(nitromethyl)-2-thenyl dimethyldithiocarbamate
CID 21324591
2-(4-Chlorothiophen-2-yl)ethanamine
CID 59819997
2-(3-Chlorothiophen-2-yl)ethan-1-amine
CID 80531897
3-Chloro-2-(2-nitrosoethyl)thiophene
CID 91469885
2-(3-Chlorothiophen-2-yl)ethanamine;ethane
CID 141793459
2-Chloro-5-[2-(dimethylsulfamoylamino)ethyl]thiophene
CID 47319008
N-[2-(5-chlorothiophen-2-yl)ethyl]ethanesulfonamide
CID 47372490
2-Butylsulfanyl-2-(5-chlorothiophen-2-yl)ethanamine
CID 61628001

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-chlorothiophen-2-yl)-2-nitroethyl]sulfanylethanamine?
The IUPAC name of 2-[1-(5-chlorothiophen-2-yl)-2-nitroethyl]sulfanylethanamine (CID 3008581) is 2-[1-(5-chlorothiophen-2-yl)-2-nitroethyl]sulfanylethanamine.
What is the SMILES notation for 2-[1-(5-chlorothiophen-2-yl)-2-nitroethyl]sulfanylethanamine?
The canonical SMILES for 2-[1-(5-chlorothiophen-2-yl)-2-nitroethyl]sulfanylethanamine is NCCSC(C[N+](=O)[O-])c1ccc(Cl)s1.
What is the InChIKey of 2-[1-(5-chlorothiophen-2-yl)-2-nitroethyl]sulfanylethanamine?
The InChIKey is YRWBEDSVMBETKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O2S2/c9-8-2-1-6(15-8)7(5-11(12)13)14-4-3-10/h1-2,7H,3-5,10H2.
What are the key properties of 2-[1-(5-chlorothiophen-2-yl)-2-nitroethyl]sulfanylethanamine?
2-[1-(5-chlorothiophen-2-yl)-2-nitroethyl]sulfanylethanamine has a molecular weight of 266.77 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-chlorothiophen-2-yl)-2-nitroethyl]sulfanylethanamine is sourced from PubChem (CID 3008581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).