3-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanylbutan-1-ol

C10H15NO4S2 — CID 103942547

IUPAC3-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanylbutan-1-ol
SMILESCC(CCO)Sc1sc([C@@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H15NO4S2/c1-6(3-4-12)16-10-8(11(14)15)5-9(17-10)7(2)13/h5-7,12-13H,3-4H2,1-2H3/t6?,7-/m1/s1
InChIKeyKJSGVEIXGRXROG-COBSHVIPSA-N
MW277.37 g/mol
LogP2.57
Rot. Bonds6

About 3-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanylbutan-1-ol

3-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanylbutan-1-ol (PubChem CID 103942547) has the molecular formula C10H15NO4S2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 3-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanylbutan-1-ol
PubChem CID103942547
Molecular FormulaC10H15NO4S2
Molecular Weight277.37 g/mol
Exact Mass277.04
IUPAC Name3-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanylbutan-1-ol
SMILESCC(CCO)Sc1sc([C@@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H15NO4S2/c1-6(3-4-12)16-10-8(11(14)15)5-9(17-10)7(2)13/h5-7,12-13H,3-4H2,1-2H3/t6?,7-/m1/s1
InChIKeyKJSGVEIXGRXROG-COBSHVIPSA-N
XLogP2.57
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.57
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-(5-methylsulfanyl-4-nitrothiophen-2-yl)ethanol
CID 103942504
(1S)-1-[5-(3-methylbutylsulfanyl)-4-nitrothiophen-2-yl]ethanol
CID 107762251
2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanyl-N-methylacetamide
CID 114232138
(1R)-1-(4-nitro-5-thiophen-2-ylsulfanylthiophen-2-yl)ethanol
CID 103942361
1-[5-(5-methylpyrimidin-2-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol
CID 112623530
1-(5-cyclohexylsulfanyl-4-nitrothiophen-2-yl)ethanol
CID 112623510
N-ethyl-2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanylacetamide
CID 114234794
(1R)-1-(4-nitro-5-pyridin-4-ylsulfanylthiophen-2-yl)ethanol
CID 103942555
(1S)-1-(4-nitro-5-pyridin-4-ylsulfanylthiophen-2-yl)ethanol
CID 103942554
(1R)-1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol
CID 103942474
(1R)-1-[5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanol
CID 103942461
(1S)-1-[5-(furan-2-ylmethylsulfanyl)-4-nitrothiophen-2-yl]ethanol
CID 103942428

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanylbutan-1-ol?
The IUPAC name of 3-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanylbutan-1-ol (CID 103942547) is 3-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanylbutan-1-ol.
What is the SMILES notation for 3-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanylbutan-1-ol?
The canonical SMILES for 3-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanylbutan-1-ol is CC(CCO)Sc1sc([C@@H](C)O)cc1[N+](=O)[O-].
What is the InChIKey of 3-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanylbutan-1-ol?
The InChIKey is KJSGVEIXGRXROG-COBSHVIPSA-N. The full InChI is InChI=1S/C10H15NO4S2/c1-6(3-4-12)16-10-8(11(14)15)5-9(17-10)7(2)13/h5-7,12-13H,3-4H2,1-2H3/t6?,7-/m1/s1.
What are the key properties of 3-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanylbutan-1-ol?
3-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanylbutan-1-ol has a molecular weight of 277.37 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanylbutan-1-ol is sourced from PubChem (CID 103942547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).