(1S)-1-[5-(3-methylbutylsulfanyl)-4-nitrothiophen-2-yl]ethanol

C11H17NO3S2 — CID 107762251

IUPAC(1S)-1-[5-(3-methylbutylsulfanyl)-4-nitrothiophen-2-yl]ethanol
SMILESCC(C)CCSc1sc([C@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H17NO3S2/c1-7(2)4-5-16-11-9(12(14)15)6-10(17-11)8(3)13/h6-8,13H,4-5H2,1-3H3/t8-/m0/s1
InChIKeyYGBTXHPIGMAQLL-QMMMGPOBSA-N
MW275.39 g/mol
LogP3.85
Rot. Bonds6

About (1S)-1-[5-(3-methylbutylsulfanyl)-4-nitrothiophen-2-yl]ethanol

(1S)-1-[5-(3-methylbutylsulfanyl)-4-nitrothiophen-2-yl]ethanol (PubChem CID 107762251) has the molecular formula C11H17NO3S2 and a molecular weight of 275.39 g/mol. Its IUPAC name is (1S)-1-[5-(3-methylbutylsulfanyl)-4-nitrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[5-(3-methylbutylsulfanyl)-4-nitrothiophen-2-yl]ethanol
PubChem CID107762251
Molecular FormulaC11H17NO3S2
Molecular Weight275.39 g/mol
Exact Mass275.06
IUPAC Name(1S)-1-[5-(3-methylbutylsulfanyl)-4-nitrothiophen-2-yl]ethanol
SMILESCC(C)CCSc1sc([C@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H17NO3S2/c1-7(2)4-5-16-11-9(12(14)15)6-10(17-11)8(3)13/h6-8,13H,4-5H2,1-3H3/t8-/m0/s1
InChIKeyYGBTXHPIGMAQLL-QMMMGPOBSA-N
XLogP3.85
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.85
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-methylsulfanyl-4-nitrothiophen-2-yl)ethanol
CID 103942504
2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanyl-N-methylacetamide
CID 114232138
3-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanylbutan-1-ol
CID 103942547
N-ethyl-2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanylacetamide
CID 114234794
(1S)-1-[5-(furan-2-ylmethylsulfanyl)-4-nitrothiophen-2-yl]ethanol
CID 103942428
(1R)-1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol
CID 103942474
1-[5-[bis(2-methylpropyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 115964387
1-(5-cyclohexylsulfanyl-4-nitrothiophen-2-yl)ethanol
CID 112623510
(1R)-1-[5-(2-methylfuran-3-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol
CID 114001149
(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-(4-nitro-5-thiophen-2-ylsulfanylthiophen-2-yl)ethanol
CID 103942361

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-(3-methylbutylsulfanyl)-4-nitrothiophen-2-yl]ethanol?
The IUPAC name of (1S)-1-[5-(3-methylbutylsulfanyl)-4-nitrothiophen-2-yl]ethanol (CID 107762251) is (1S)-1-[5-(3-methylbutylsulfanyl)-4-nitrothiophen-2-yl]ethanol.
What is the SMILES notation for (1S)-1-[5-(3-methylbutylsulfanyl)-4-nitrothiophen-2-yl]ethanol?
The canonical SMILES for (1S)-1-[5-(3-methylbutylsulfanyl)-4-nitrothiophen-2-yl]ethanol is CC(C)CCSc1sc([C@H](C)O)cc1[N+](=O)[O-].
What is the InChIKey of (1S)-1-[5-(3-methylbutylsulfanyl)-4-nitrothiophen-2-yl]ethanol?
The InChIKey is YGBTXHPIGMAQLL-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H17NO3S2/c1-7(2)4-5-16-11-9(12(14)15)6-10(17-11)8(3)13/h6-8,13H,4-5H2,1-3H3/t8-/m0/s1.
What are the key properties of (1S)-1-[5-(3-methylbutylsulfanyl)-4-nitrothiophen-2-yl]ethanol?
(1S)-1-[5-(3-methylbutylsulfanyl)-4-nitrothiophen-2-yl]ethanol has a molecular weight of 275.39 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-(3-methylbutylsulfanyl)-4-nitrothiophen-2-yl]ethanol is sourced from PubChem (CID 107762251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).