(1S)-1-[5-(furan-2-ylmethylsulfanyl)-4-nitrothiophen-2-yl]ethanol

C11H11NO4S2 — CID 103942428

IUPAC(1S)-1-[5-(furan-2-ylmethylsulfanyl)-4-nitrothiophen-2-yl]ethanol
SMILESC[C@H](O)c1cc([N+](=O)[O-])c(SCc2ccco2)s1
InChIInChI=1S/C11H11NO4S2/c1-7(13)10-5-9(12(14)15)11(18-10)17-6-8-3-2-4-16-8/h2-5,7,13H,6H2,1H3/t7-/m0/s1
InChIKeyAOYXQCMZWGNCFT-ZETCQYMHSA-N
MW285.35 g/mol
LogP3.59
Rot. Bonds5

About (1S)-1-[5-(furan-2-ylmethylsulfanyl)-4-nitrothiophen-2-yl]ethanol

(1S)-1-[5-(furan-2-ylmethylsulfanyl)-4-nitrothiophen-2-yl]ethanol (PubChem CID 103942428) has the molecular formula C11H11NO4S2 and a molecular weight of 285.35 g/mol. Its IUPAC name is (1S)-1-[5-(furan-2-ylmethylsulfanyl)-4-nitrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[5-(furan-2-ylmethylsulfanyl)-4-nitrothiophen-2-yl]ethanol
PubChem CID103942428
Molecular FormulaC11H11NO4S2
Molecular Weight285.35 g/mol
Exact Mass285.01
IUPAC Name(1S)-1-[5-(furan-2-ylmethylsulfanyl)-4-nitrothiophen-2-yl]ethanol
SMILESC[C@H](O)c1cc([N+](=O)[O-])c(SCc2ccco2)s1
InChIInChI=1S/C11H11NO4S2/c1-7(13)10-5-9(12(14)15)11(18-10)17-6-8-3-2-4-16-8/h2-5,7,13H,6H2,1H3/t7-/m0/s1
InChIKeyAOYXQCMZWGNCFT-ZETCQYMHSA-N
XLogP3.59
TPSA76.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 53.59
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

(1S)-1-[5-(3-methylbutylsulfanyl)-4-nitrothiophen-2-yl]ethanol
CID 107762251
(1R)-1-[5-(2-methylfuran-3-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol
CID 114001149
2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanyl-N-methylacetamide
CID 114232138
N-ethyl-2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanylacetamide
CID 114234794
(1R)-1-(4-nitro-5-thiophen-2-ylsulfanylthiophen-2-yl)ethanol
CID 103942361
3-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanylbutan-1-ol
CID 103942547
(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-[(3-chloro-2-pyridinyl)sulfanyl]-4-nitrothiophen-2-yl]ethanol
CID 112623535
3-amino-3-[4-(furan-2-ylmethylsulfanyl)-3-nitrophenyl]propan-1-ol;hydrochloride
CID 170874939
1-(5-cyclohexylsulfanyl-4-nitrothiophen-2-yl)ethanol
CID 112623510
4-(furan-2-ylmethylsulfanyl)-3-nitrobenzonitrile
CID 5077347

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-(furan-2-ylmethylsulfanyl)-4-nitrothiophen-2-yl]ethanol?
The IUPAC name of (1S)-1-[5-(furan-2-ylmethylsulfanyl)-4-nitrothiophen-2-yl]ethanol (CID 103942428) is (1S)-1-[5-(furan-2-ylmethylsulfanyl)-4-nitrothiophen-2-yl]ethanol.
What is the SMILES notation for (1S)-1-[5-(furan-2-ylmethylsulfanyl)-4-nitrothiophen-2-yl]ethanol?
The canonical SMILES for (1S)-1-[5-(furan-2-ylmethylsulfanyl)-4-nitrothiophen-2-yl]ethanol is C[C@H](O)c1cc([N+](=O)[O-])c(SCc2ccco2)s1.
What is the InChIKey of (1S)-1-[5-(furan-2-ylmethylsulfanyl)-4-nitrothiophen-2-yl]ethanol?
The InChIKey is AOYXQCMZWGNCFT-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H11NO4S2/c1-7(13)10-5-9(12(14)15)11(18-10)17-6-8-3-2-4-16-8/h2-5,7,13H,6H2,1H3/t7-/m0/s1.
What are the key properties of (1S)-1-[5-(furan-2-ylmethylsulfanyl)-4-nitrothiophen-2-yl]ethanol?
(1S)-1-[5-(furan-2-ylmethylsulfanyl)-4-nitrothiophen-2-yl]ethanol has a molecular weight of 285.35 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-(furan-2-ylmethylsulfanyl)-4-nitrothiophen-2-yl]ethanol is sourced from PubChem (CID 103942428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).