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

C14H12N2O3S2 — CID 103942558

IUPAC(1S)-1-[5-(1H-indol-2-ylsulfanyl)-4-nitrothiophen-2-yl]ethanol
SMILESC[C@H](O)c1cc([N+](=O)[O-])c(Sc2cc3ccccc3[nH]2)s1
InChIInChI=1S/C14H12N2O3S2/c1-8(17)12-7-11(16(18)19)14(20-12)21-13-6-9-4-2-3-5-10(9)15-13/h2-8,15,17H,1H3/t8-/m0/s1
InChIKeyLHRVFVHADFVGAT-QMMMGPOBSA-N
MW320.40 g/mol
LogP4.34
Rot. Bonds4

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

(1S)-1-[5-(1H-indol-2-ylsulfanyl)-4-nitrothiophen-2-yl]ethanol (PubChem CID 103942558) has the molecular formula C14H12N2O3S2 and a molecular weight of 320.40 g/mol. Its IUPAC name is (1S)-1-[5-(1H-indol-2-ylsulfanyl)-4-nitrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[5-(1H-indol-2-ylsulfanyl)-4-nitrothiophen-2-yl]ethanol
PubChem CID103942558
Molecular FormulaC14H12N2O3S2
Molecular Weight320.40 g/mol
Exact Mass320.03
IUPAC Name(1S)-1-[5-(1H-indol-2-ylsulfanyl)-4-nitrothiophen-2-yl]ethanol
SMILESC[C@H](O)c1cc([N+](=O)[O-])c(Sc2cc3ccccc3[nH]2)s1
InChIInChI=1S/C14H12N2O3S2/c1-8(17)12-7-11(16(18)19)14(20-12)21-13-6-9-4-2-3-5-10(9)15-13/h2-8,15,17H,1H3/t8-/m0/s1
InChIKeyLHRVFVHADFVGAT-QMMMGPOBSA-N
XLogP4.34
TPSA79.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 54.34
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

(1R)-1-(4-nitro-5-thiophen-2-ylsulfanylthiophen-2-yl)ethanol
CID 103942361
(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
(1R)-1-[5-(2-methylfuran-3-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol
CID 114001149
(1S)-1-[5-(1H-imidazol-2-ylsulfanyl)-4-nitrothiophen-2-yl]ethanol
CID 107783427
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
1-[5-(5-methylpyrimidin-2-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol
CID 112623530
(1R)-1-[5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanol
CID 103942461
(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 (1S)-1-[5-(1H-indol-2-ylsulfanyl)-4-nitrothiophen-2-yl]ethanol?
The IUPAC name of (1S)-1-[5-(1H-indol-2-ylsulfanyl)-4-nitrothiophen-2-yl]ethanol (CID 103942558) is (1S)-1-[5-(1H-indol-2-ylsulfanyl)-4-nitrothiophen-2-yl]ethanol.
What is the SMILES notation for (1S)-1-[5-(1H-indol-2-ylsulfanyl)-4-nitrothiophen-2-yl]ethanol?
The canonical SMILES for (1S)-1-[5-(1H-indol-2-ylsulfanyl)-4-nitrothiophen-2-yl]ethanol is C[C@H](O)c1cc([N+](=O)[O-])c(Sc2cc3ccccc3[nH]2)s1.
What is the InChIKey of (1S)-1-[5-(1H-indol-2-ylsulfanyl)-4-nitrothiophen-2-yl]ethanol?
The InChIKey is LHRVFVHADFVGAT-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H12N2O3S2/c1-8(17)12-7-11(16(18)19)14(20-12)21-13-6-9-4-2-3-5-10(9)15-13/h2-8,15,17H,1H3/t8-/m0/s1.
What are the key properties of (1S)-1-[5-(1H-indol-2-ylsulfanyl)-4-nitrothiophen-2-yl]ethanol?
(1S)-1-[5-(1H-indol-2-ylsulfanyl)-4-nitrothiophen-2-yl]ethanol has a molecular weight of 320.40 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-(1H-indol-2-ylsulfanyl)-4-nitrothiophen-2-yl]ethanol is sourced from PubChem (CID 103942558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).