(1S)-1-(5-methylsulfanyl-4-nitrothiophen-2-yl)ethanol

C7H9NO3S2 — CID 103942504

IUPAC(1S)-1-(5-methylsulfanyl-4-nitrothiophen-2-yl)ethanol
SMILESCSc1sc([C@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C7H9NO3S2/c1-4(9)6-3-5(8(10)11)7(12-2)13-6/h3-4,9H,1-2H3/t4-/m0/s1
InChIKeyIZGJSCJPKBBABX-BYPYZUCNSA-N
MW219.29 g/mol
LogP2.43
Rot. Bonds3

About (1S)-1-(5-methylsulfanyl-4-nitrothiophen-2-yl)ethanol

(1S)-1-(5-methylsulfanyl-4-nitrothiophen-2-yl)ethanol (PubChem CID 103942504) has the molecular formula C7H9NO3S2 and a molecular weight of 219.29 g/mol. Its IUPAC name is (1S)-1-(5-methylsulfanyl-4-nitrothiophen-2-yl)ethanol.

Molecular Properties

Compound Name(1S)-1-(5-methylsulfanyl-4-nitrothiophen-2-yl)ethanol
PubChem CID103942504
Molecular FormulaC7H9NO3S2
Molecular Weight219.29 g/mol
Exact Mass219.00
IUPAC Name(1S)-1-(5-methylsulfanyl-4-nitrothiophen-2-yl)ethanol
SMILESCSc1sc([C@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C7H9NO3S2/c1-4(9)6-3-5(8(10)11)7(12-2)13-6/h3-4,9H,1-2H3/t4-/m0/s1
InChIKeyIZGJSCJPKBBABX-BYPYZUCNSA-N
XLogP2.43
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 52.43
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

(1S)-1-[5-(3-methylbutylsulfanyl)-4-nitrothiophen-2-yl]ethanol
CID 107762251
(1R)-1-[5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanol
CID 103942461
1-(5-cyclohexylsulfanyl-4-nitrothiophen-2-yl)ethanol
CID 112623510
3-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanylbutan-1-ol
CID 103942547
(1S)-1-[4-nitro-5-(1,3-thiazol-2-ylsulfanyl)thiophen-2-yl]ethanol
CID 103942508
(1R)-1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol
CID 103942474
2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanyl-N-methylacetamide
CID 114232138
(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
N-ethyl-2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanylacetamide
CID 114234794

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(5-methylsulfanyl-4-nitrothiophen-2-yl)ethanol?
The IUPAC name of (1S)-1-(5-methylsulfanyl-4-nitrothiophen-2-yl)ethanol (CID 103942504) is (1S)-1-(5-methylsulfanyl-4-nitrothiophen-2-yl)ethanol.
What is the SMILES notation for (1S)-1-(5-methylsulfanyl-4-nitrothiophen-2-yl)ethanol?
The canonical SMILES for (1S)-1-(5-methylsulfanyl-4-nitrothiophen-2-yl)ethanol is CSc1sc([C@H](C)O)cc1[N+](=O)[O-].
What is the InChIKey of (1S)-1-(5-methylsulfanyl-4-nitrothiophen-2-yl)ethanol?
The InChIKey is IZGJSCJPKBBABX-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H9NO3S2/c1-4(9)6-3-5(8(10)11)7(12-2)13-6/h3-4,9H,1-2H3/t4-/m0/s1.
What are the key properties of (1S)-1-(5-methylsulfanyl-4-nitrothiophen-2-yl)ethanol?
(1S)-1-(5-methylsulfanyl-4-nitrothiophen-2-yl)ethanol has a molecular weight of 219.29 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(5-methylsulfanyl-4-nitrothiophen-2-yl)ethanol is sourced from PubChem (CID 103942504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).