(1S)-1-[5-[cyclobutylmethyl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol

C13H20N2O3S — CID 107399708

IUPAC(1S)-1-[5-[cyclobutylmethyl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol
SMILESCCN(CC1CCC1)c1sc([C@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3S/c1-3-14(8-10-5-4-6-10)13-11(15(17)18)7-12(19-13)9(2)16/h7,9-10,16H,3-6,8H2,1-2H3/t9-/m0/s1
InChIKeySDRAIMTZMPQWLF-VIFPVBQESA-N
MW284.38 g/mol
LogP3.34
Rot. Bonds6

About (1S)-1-[5-[cyclobutylmethyl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol

(1S)-1-[5-[cyclobutylmethyl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol (PubChem CID 107399708) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is (1S)-1-[5-[cyclobutylmethyl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[5-[cyclobutylmethyl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol
PubChem CID107399708
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name(1S)-1-[5-[cyclobutylmethyl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol
SMILESCCN(CC1CCC1)c1sc([C@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3S/c1-3-14(8-10-5-4-6-10)13-11(15(17)18)7-12(19-13)9(2)16/h7,9-10,16H,3-6,8H2,1-2H3/t9-/m0/s1
InChIKeySDRAIMTZMPQWLF-VIFPVBQESA-N
XLogP3.34
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.34
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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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-[cyclobutylmethyl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol?
The IUPAC name of (1S)-1-[5-[cyclobutylmethyl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol (CID 107399708) is (1S)-1-[5-[cyclobutylmethyl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol.
What is the SMILES notation for (1S)-1-[5-[cyclobutylmethyl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol?
The canonical SMILES for (1S)-1-[5-[cyclobutylmethyl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol is CCN(CC1CCC1)c1sc([C@H](C)O)cc1[N+](=O)[O-].
What is the InChIKey of (1S)-1-[5-[cyclobutylmethyl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol?
The InChIKey is SDRAIMTZMPQWLF-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-3-14(8-10-5-4-6-10)13-11(15(17)18)7-12(19-13)9(2)16/h7,9-10,16H,3-6,8H2,1-2H3/t9-/m0/s1.
What are the key properties of (1S)-1-[5-[cyclobutylmethyl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol?
(1S)-1-[5-[cyclobutylmethyl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol has a molecular weight of 284.38 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-[cyclobutylmethyl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol is sourced from PubChem (CID 107399708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).