(1S)-1-[5-[(4,4-dimethylcyclohexyl)-methylamino]-4-nitrothiophen-2-yl]ethanol

C15H24N2O3S — CID 103942046

IUPAC(1S)-1-[5-[(4,4-dimethylcyclohexyl)-methylamino]-4-nitrothiophen-2-yl]ethanol
SMILESC[C@H](O)c1cc([N+](=O)[O-])c(N(C)C2CCC(C)(C)CC2)s1
InChIInChI=1S/C15H24N2O3S/c1-10(18)13-9-12(17(19)20)14(21-13)16(4)11-5-7-15(2,3)8-6-11/h9-11,18H,5-8H2,1-4H3/t10-/m0/s1
InChIKeyQHJRYLJRTYWLHQ-JTQLQIEISA-N
MW312.44 g/mol
LogP4.11
Rot. Bonds4

About (1S)-1-[5-[(4,4-dimethylcyclohexyl)-methylamino]-4-nitrothiophen-2-yl]ethanol

(1S)-1-[5-[(4,4-dimethylcyclohexyl)-methylamino]-4-nitrothiophen-2-yl]ethanol (PubChem CID 103942046) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is (1S)-1-[5-[(4,4-dimethylcyclohexyl)-methylamino]-4-nitrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[5-[(4,4-dimethylcyclohexyl)-methylamino]-4-nitrothiophen-2-yl]ethanol
PubChem CID103942046
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Name(1S)-1-[5-[(4,4-dimethylcyclohexyl)-methylamino]-4-nitrothiophen-2-yl]ethanol
SMILESC[C@H](O)c1cc([N+](=O)[O-])c(N(C)C2CCC(C)(C)CC2)s1
InChIInChI=1S/C15H24N2O3S/c1-10(18)13-9-12(17(19)20)14(21-13)16(4)11-5-7-15(2,3)8-6-11/h9-11,18H,5-8H2,1-4H3/t10-/m0/s1
InChIKeyQHJRYLJRTYWLHQ-JTQLQIEISA-N
XLogP4.11
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 54.11
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

(1R)-1-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-4-nitrothiophen-2-yl]ethanol
CID 103941559
(1R)-1-[5-[methyl-(2-methyloxolan-3-yl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103942086
1-[5-[cyclopropylmethyl(propan-2-yl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623363
1-[5-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-nitrothiophen-2-yl]ethanol
CID 105415699
(1S)-1-[5-[cyclopentyl(2-methylpropyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103942044
(1R)-1-[5-[cyclopropyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103941727
(1S)-1-[5-[methyl(3-methylbutan-2-yl)amino]-4-nitrothiophen-2-yl]ethanol
CID 113355868
(1R)-1-[5-[methyl(3-methylbutan-2-yl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103941532
1-[5-[cyclopropyl(3-methylbutyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 115964452
1-[5-[butan-2-yl(methyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623295
1-[5-[cyclohexyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 115964444
3-[cyclobutyl-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]propan-1-ol
CID 102864189

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-[(4,4-dimethylcyclohexyl)-methylamino]-4-nitrothiophen-2-yl]ethanol?
The IUPAC name of (1S)-1-[5-[(4,4-dimethylcyclohexyl)-methylamino]-4-nitrothiophen-2-yl]ethanol (CID 103942046) is (1S)-1-[5-[(4,4-dimethylcyclohexyl)-methylamino]-4-nitrothiophen-2-yl]ethanol.
What is the SMILES notation for (1S)-1-[5-[(4,4-dimethylcyclohexyl)-methylamino]-4-nitrothiophen-2-yl]ethanol?
The canonical SMILES for (1S)-1-[5-[(4,4-dimethylcyclohexyl)-methylamino]-4-nitrothiophen-2-yl]ethanol is C[C@H](O)c1cc([N+](=O)[O-])c(N(C)C2CCC(C)(C)CC2)s1.
What is the InChIKey of (1S)-1-[5-[(4,4-dimethylcyclohexyl)-methylamino]-4-nitrothiophen-2-yl]ethanol?
The InChIKey is QHJRYLJRTYWLHQ-JTQLQIEISA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-10(18)13-9-12(17(19)20)14(21-13)16(4)11-5-7-15(2,3)8-6-11/h9-11,18H,5-8H2,1-4H3/t10-/m0/s1.
What are the key properties of (1S)-1-[5-[(4,4-dimethylcyclohexyl)-methylamino]-4-nitrothiophen-2-yl]ethanol?
(1S)-1-[5-[(4,4-dimethylcyclohexyl)-methylamino]-4-nitrothiophen-2-yl]ethanol has a molecular weight of 312.44 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-[(4,4-dimethylcyclohexyl)-methylamino]-4-nitrothiophen-2-yl]ethanol is sourced from PubChem (CID 103942046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).