4-[[1-(3-nitrophenyl)ethylamino]methyl]thian-4-ol

C14H20N2O3S — CID 111521950

IUPAC4-[[1-(3-nitrophenyl)ethylamino]methyl]thian-4-ol
SMILESCC(NCC1(O)CCSCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O3S/c1-11(12-3-2-4-13(9-12)16(18)19)15-10-14(17)5-7-20-8-6-14/h2-4,9,11,15,17H,5-8,10H2,1H3
InChIKeyPOTYSGPPRFQYGT-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.50
Rot. Bonds5

About 4-[[1-(3-nitrophenyl)ethylamino]methyl]thian-4-ol

4-[[1-(3-nitrophenyl)ethylamino]methyl]thian-4-ol (PubChem CID 111521950) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 4-[[1-(3-nitrophenyl)ethylamino]methyl]thian-4-ol.

Molecular Properties

Compound Name4-[[1-(3-nitrophenyl)ethylamino]methyl]thian-4-ol
PubChem CID111521950
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name4-[[1-(3-nitrophenyl)ethylamino]methyl]thian-4-ol
SMILESCC(NCC1(O)CCSCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O3S/c1-11(12-3-2-4-13(9-12)16(18)19)15-10-14(17)5-7-20-8-6-14/h2-4,9,11,15,17H,5-8,10H2,1H3
InChIKeyPOTYSGPPRFQYGT-UHFFFAOYSA-N
XLogP2.50
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.50
H-Bond Donors ≤ 52
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

1-[2-[[(1R)-1-(3-nitrophenyl)ethyl]amino]ethyl]cyclobutan-1-ol
CID 125142524
[1-[[1-(3-nitrophenyl)ethylamino]methyl]cyclopentyl]methanol
CID 115358498
N-[(4-methyloxan-4-yl)methyl]-1-(3-nitrophenyl)ethanamine
CID 103903337
N-(cyclopropylmethyl)-1-(3-nitrophenyl)ethanamine
CID 43200769
N-[(2,2-dimethylcyclopropyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 103716993
2-[1-(3-nitrophenyl)ethylamino]ethanol
CID 43089007
1-amino-N-[1-(3-nitrophenyl)ethyl]cyclopropane-1-carboxamide
CID 65465737
3-[1-(3-nitrophenyl)ethylamino]propanenitrile
CID 43183235
N-[1-(3-nitrophenyl)ethyl]pent-4-yn-1-amine
CID 113247041
2-(1-aminocyclopentyl)-N-[1-(3-nitrophenyl)ethyl]acetamide
CID 64684273
2-[1-(3-nitrophenyl)ethylamino]ethylurea
CID 83110972
N-[(1R)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608665

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-nitrophenyl)ethylamino]methyl]thian-4-ol?
The IUPAC name of 4-[[1-(3-nitrophenyl)ethylamino]methyl]thian-4-ol (CID 111521950) is 4-[[1-(3-nitrophenyl)ethylamino]methyl]thian-4-ol.
What is the SMILES notation for 4-[[1-(3-nitrophenyl)ethylamino]methyl]thian-4-ol?
The canonical SMILES for 4-[[1-(3-nitrophenyl)ethylamino]methyl]thian-4-ol is CC(NCC1(O)CCSCC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-[[1-(3-nitrophenyl)ethylamino]methyl]thian-4-ol?
The InChIKey is POTYSGPPRFQYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-11(12-3-2-4-13(9-12)16(18)19)15-10-14(17)5-7-20-8-6-14/h2-4,9,11,15,17H,5-8,10H2,1H3.
What are the key properties of 4-[[1-(3-nitrophenyl)ethylamino]methyl]thian-4-ol?
4-[[1-(3-nitrophenyl)ethylamino]methyl]thian-4-ol has a molecular weight of 296.39 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-nitrophenyl)ethylamino]methyl]thian-4-ol is sourced from PubChem (CID 111521950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).