(1S)-1-[5-(1H-imidazol-2-ylsulfanyl)-4-nitrothiophen-2-yl]ethanol

C9H9N3O3S2 — CID 107783427

IUPAC(1S)-1-[5-(1H-imidazol-2-ylsulfanyl)-4-nitrothiophen-2-yl]ethanol
SMILESC[C@H](O)c1cc([N+](=O)[O-])c(Sc2ncc[nH]2)s1
InChIInChI=1S/C9H9N3O3S2/c1-5(13)7-4-6(12(14)15)8(16-7)17-9-10-2-3-11-9/h2-5,13H,1H3,(H,10,11)/t5-/m0/s1
InChIKeyFFUNPHKSSZBSBJ-YFKPBYRVSA-N
MW271.32 g/mol
LogP2.58
Rot. Bonds4

About (1S)-1-[5-(1H-imidazol-2-ylsulfanyl)-4-nitrothiophen-2-yl]ethanol

(1S)-1-[5-(1H-imidazol-2-ylsulfanyl)-4-nitrothiophen-2-yl]ethanol (PubChem CID 107783427) has the molecular formula C9H9N3O3S2 and a molecular weight of 271.32 g/mol. Its IUPAC name is (1S)-1-[5-(1H-imidazol-2-ylsulfanyl)-4-nitrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[5-(1H-imidazol-2-ylsulfanyl)-4-nitrothiophen-2-yl]ethanol
PubChem CID107783427
Molecular FormulaC9H9N3O3S2
Molecular Weight271.32 g/mol
Exact Mass271.01
IUPAC Name(1S)-1-[5-(1H-imidazol-2-ylsulfanyl)-4-nitrothiophen-2-yl]ethanol
SMILESC[C@H](O)c1cc([N+](=O)[O-])c(Sc2ncc[nH]2)s1
InChIInChI=1S/C9H9N3O3S2/c1-5(13)7-4-6(12(14)15)8(16-7)17-9-10-2-3-11-9/h2-5,13H,1H3,(H,10,11)/t5-/m0/s1
InChIKeyFFUNPHKSSZBSBJ-YFKPBYRVSA-N
XLogP2.58
TPSA92.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(1S)-1-[4-nitro-5-(1,3-thiazol-2-ylsulfanyl)thiophen-2-yl]ethanol
CID 103942508
(1S)-1-(4-nitro-5-pyridin-4-ylsulfanylthiophen-2-yl)ethanol
CID 103942554
(1R)-1-(4-nitro-5-pyridin-4-ylsulfanylthiophen-2-yl)ethanol
CID 103942555
1-[5-(5-methylpyrimidin-2-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol
CID 112623530
(1S)-1-(5-methylsulfanyl-4-nitrothiophen-2-yl)ethanol
CID 103942504
(1R)-1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol
CID 103942474
3-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 112623515
1-[5-[(3-chloro-2-pyridinyl)sulfanyl]-4-nitrothiophen-2-yl]ethanol
CID 112623535
(1R)-1-[5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanol
CID 103942461
4-ethyl-3-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanyl-1H-1,2,4-triazol-5-one
CID 103942481
(1R)-1-(4-nitro-5-thiophen-2-ylsulfanylthiophen-2-yl)ethanol
CID 103942361
(1R)-1-[5-(2-methylfuran-3-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol
CID 114001149

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-(1H-imidazol-2-ylsulfanyl)-4-nitrothiophen-2-yl]ethanol?
The IUPAC name of (1S)-1-[5-(1H-imidazol-2-ylsulfanyl)-4-nitrothiophen-2-yl]ethanol (CID 107783427) is (1S)-1-[5-(1H-imidazol-2-ylsulfanyl)-4-nitrothiophen-2-yl]ethanol.
What is the SMILES notation for (1S)-1-[5-(1H-imidazol-2-ylsulfanyl)-4-nitrothiophen-2-yl]ethanol?
The canonical SMILES for (1S)-1-[5-(1H-imidazol-2-ylsulfanyl)-4-nitrothiophen-2-yl]ethanol is C[C@H](O)c1cc([N+](=O)[O-])c(Sc2ncc[nH]2)s1.
What is the InChIKey of (1S)-1-[5-(1H-imidazol-2-ylsulfanyl)-4-nitrothiophen-2-yl]ethanol?
The InChIKey is FFUNPHKSSZBSBJ-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H9N3O3S2/c1-5(13)7-4-6(12(14)15)8(16-7)17-9-10-2-3-11-9/h2-5,13H,1H3,(H,10,11)/t5-/m0/s1.
What are the key properties of (1S)-1-[5-(1H-imidazol-2-ylsulfanyl)-4-nitrothiophen-2-yl]ethanol?
(1S)-1-[5-(1H-imidazol-2-ylsulfanyl)-4-nitrothiophen-2-yl]ethanol has a molecular weight of 271.32 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-(1H-imidazol-2-ylsulfanyl)-4-nitrothiophen-2-yl]ethanol is sourced from PubChem (CID 107783427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).