(1R)-1-[5-(2-methylfuran-3-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol

C11H11NO4S2 — CID 114001149

IUPAC(1R)-1-[5-(2-methylfuran-3-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol
SMILESCc1occc1Sc1sc([C@@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11NO4S2/c1-6(13)10-5-8(12(14)15)11(18-10)17-9-3-4-16-7(9)2/h3-6,13H,1-2H3/t6-/m1/s1
InChIKeyHDXMZPPCUKLDHB-ZCFIWIBFSA-N
MW285.35 g/mol
LogP3.76
Rot. Bonds4

About (1R)-1-[5-(2-methylfuran-3-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol

(1R)-1-[5-(2-methylfuran-3-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol (PubChem CID 114001149) has the molecular formula C11H11NO4S2 and a molecular weight of 285.35 g/mol. Its IUPAC name is (1R)-1-[5-(2-methylfuran-3-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[5-(2-methylfuran-3-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol
PubChem CID114001149
Molecular FormulaC11H11NO4S2
Molecular Weight285.35 g/mol
Exact Mass285.01
IUPAC Name(1R)-1-[5-(2-methylfuran-3-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol
SMILESCc1occc1Sc1sc([C@@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11NO4S2/c1-6(13)10-5-8(12(14)15)11(18-10)17-9-3-4-16-7(9)2/h3-6,13H,1-2H3/t6-/m1/s1
InChIKeyHDXMZPPCUKLDHB-ZCFIWIBFSA-N
XLogP3.76
TPSA76.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 53.76
H-Bond Donors ≤ 51
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

(1R)-1-[5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanol
CID 103942461
(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
(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
(1R)-1-(4-nitro-5-thiophen-2-ylsulfanylthiophen-2-yl)ethanol
CID 103942361
(1S)-1-[5-(furan-2-ylmethylsulfanyl)-4-nitrothiophen-2-yl]ethanol
CID 103942428
3-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 112623515
(1S)-1-[5-(3-methylbutylsulfanyl)-4-nitrothiophen-2-yl]ethanol
CID 107762251
1-[5-[methyl-[(2-methylfuran-3-yl)methyl]amino]-4-nitrothiophen-2-yl]ethanol
CID 115964400
(1S)-1-[4-nitro-5-(1,3-thiazol-2-ylsulfanyl)thiophen-2-yl]ethanol
CID 103942508

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-(2-methylfuran-3-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol?
The IUPAC name of (1R)-1-[5-(2-methylfuran-3-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol (CID 114001149) is (1R)-1-[5-(2-methylfuran-3-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol.
What is the SMILES notation for (1R)-1-[5-(2-methylfuran-3-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol?
The canonical SMILES for (1R)-1-[5-(2-methylfuran-3-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol is Cc1occc1Sc1sc([C@@H](C)O)cc1[N+](=O)[O-].
What is the InChIKey of (1R)-1-[5-(2-methylfuran-3-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol?
The InChIKey is HDXMZPPCUKLDHB-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H11NO4S2/c1-6(13)10-5-8(12(14)15)11(18-10)17-9-3-4-16-7(9)2/h3-6,13H,1-2H3/t6-/m1/s1.
What are the key properties of (1R)-1-[5-(2-methylfuran-3-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol?
(1R)-1-[5-(2-methylfuran-3-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol has a molecular weight of 285.35 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[5-(2-methylfuran-3-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol is sourced from PubChem (CID 114001149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).