1-(4-hydroxypiperidin-1-yl)-2-(4-nitrophenyl)sulfanylethanone

C13H16N2O4S — CID 43391770

IUPAC1-(4-hydroxypiperidin-1-yl)-2-(4-nitrophenyl)sulfanylethanone
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)N1CCC(O)CC1
InChIInChI=1S/C13H16N2O4S/c16-11-5-7-14(8-6-11)13(17)9-20-12-3-1-10(2-4-12)15(18)19/h1-4,11,16H,5-9H2
InChIKeySRYBAOAKKGRVMD-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.67
Rot. Bonds4

About 1-(4-hydroxypiperidin-1-yl)-2-(4-nitrophenyl)sulfanylethanone

1-(4-hydroxypiperidin-1-yl)-2-(4-nitrophenyl)sulfanylethanone (PubChem CID 43391770) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 1-(4-hydroxypiperidin-1-yl)-2-(4-nitrophenyl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-hydroxypiperidin-1-yl)-2-(4-nitrophenyl)sulfanylethanone
PubChem CID43391770
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name1-(4-hydroxypiperidin-1-yl)-2-(4-nitrophenyl)sulfanylethanone
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)N1CCC(O)CC1
InChIInChI=1S/C13H16N2O4S/c16-11-5-7-14(8-6-11)13(17)9-20-12-3-1-10(2-4-12)15(18)19/h1-4,11,16H,5-9H2
InChIKeySRYBAOAKKGRVMD-UHFFFAOYSA-N
XLogP1.67
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.67
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

1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone;hydrochloride
CID 119646970
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 9081888
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 52724306
2-[4-[2-(4-nitrophenyl)sulfanylacetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 46817248
1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 55845220
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 26756582
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 2452057
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-nitrophenyl)sulfanylethanone
CID 36615348
2-(4-nitrophenyl)sulfanylacetate
CID 6949291
2-(4-nitrophenyl)sulfanyl-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 9226217
N-(4-fluorophenyl)-4-[2-(4-nitrophenyl)sulfanylacetyl]piperazine-1-carboxamide
CID 37444746
N,N-diethyl-4-[2-(4-nitrophenyl)sulfanylacetyl]piperazine-1-sulfonamide
CID 55526803

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxypiperidin-1-yl)-2-(4-nitrophenyl)sulfanylethanone?
The IUPAC name of 1-(4-hydroxypiperidin-1-yl)-2-(4-nitrophenyl)sulfanylethanone (CID 43391770) is 1-(4-hydroxypiperidin-1-yl)-2-(4-nitrophenyl)sulfanylethanone.
What is the SMILES notation for 1-(4-hydroxypiperidin-1-yl)-2-(4-nitrophenyl)sulfanylethanone?
The canonical SMILES for 1-(4-hydroxypiperidin-1-yl)-2-(4-nitrophenyl)sulfanylethanone is O=C(CSc1ccc([N+](=O)[O-])cc1)N1CCC(O)CC1.
What is the InChIKey of 1-(4-hydroxypiperidin-1-yl)-2-(4-nitrophenyl)sulfanylethanone?
The InChIKey is SRYBAOAKKGRVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c16-11-5-7-14(8-6-11)13(17)9-20-12-3-1-10(2-4-12)15(18)19/h1-4,11,16H,5-9H2.
What are the key properties of 1-(4-hydroxypiperidin-1-yl)-2-(4-nitrophenyl)sulfanylethanone?
1-(4-hydroxypiperidin-1-yl)-2-(4-nitrophenyl)sulfanylethanone has a molecular weight of 296.35 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxypiperidin-1-yl)-2-(4-nitrophenyl)sulfanylethanone is sourced from PubChem (CID 43391770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).