(4R)-N-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C16H25NOS2 — CID 97233177

IUPAC(4R)-N-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC[S@@](=O)[C@@H]1CCC[C@H](N[C@@H]2CCCc3sccc32)C1
InChIInChI=1S/C16H25NOS2/c1-2-20(18)13-6-3-5-12(11-13)17-15-7-4-8-16-14(15)9-10-19-16/h9-10,12-13,15,17H,2-8,11H2,1H3/t12-,13+,15+,20+/m0/s1
InChIKeyBWGRJYMAQGUNDJ-ZEEWZRGFSA-N
MW311.52 g/mol
LogP3.79
Rot. Bonds4

About (4R)-N-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

(4R)-N-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 97233177) has the molecular formula C16H25NOS2 and a molecular weight of 311.52 g/mol. Its IUPAC name is (4R)-N-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name(4R)-N-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID97233177
Molecular FormulaC16H25NOS2
Molecular Weight311.52 g/mol
Exact Mass311.14
IUPAC Name(4R)-N-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC[S@@](=O)[C@@H]1CCC[C@H](N[C@@H]2CCCc3sccc32)C1
InChIInChI=1S/C16H25NOS2/c1-2-20(18)13-6-3-5-12(11-13)17-15-7-4-8-16-14(15)9-10-19-16/h9-10,12-13,15,17H,2-8,11H2,1H3/t12-,13+,15+,20+/m0/s1
InChIKeyBWGRJYMAQGUNDJ-ZEEWZRGFSA-N
XLogP3.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.52
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4R)-N-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine with MolForge

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Related Compounds

N-(4-propylcycloheptyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 65091134
N-(2-ethylcyclopropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 103783841
3-ethylsulfinyl-N-[(3-methylthiophen-2-yl)methyl]cyclohexan-1-amine
CID 71861678
1-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidin-3-amine
CID 62841966
N-(2-propylcyclopropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 115892167
N-(4-tert-butylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 63476354
N-(3,3,5,5-tetramethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 115998919
N-(3-ethoxyspiro[3.4]octan-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 64863853
2,2-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-dioxan-5-amine
CID 113429660
1-cyclopropyl-5-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrrolidin-3-amine
CID 115727494
trans-(1R,3R)-3-[(R)-ethylsulfinyl]-N-[(2R)-1-thiophen-2-ylbutan-2-yl]cyclohexan-1-amine
CID 124856722
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 109438585

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of (4R)-N-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 97233177) is (4R)-N-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for (4R)-N-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for (4R)-N-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is CC[S@@](=O)[C@@H]1CCC[C@H](N[C@@H]2CCCc3sccc32)C1.
What is the InChIKey of (4R)-N-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is BWGRJYMAQGUNDJ-ZEEWZRGFSA-N. The full InChI is InChI=1S/C16H25NOS2/c1-2-20(18)13-6-3-5-12(11-13)17-15-7-4-8-16-14(15)9-10-19-16/h9-10,12-13,15,17H,2-8,11H2,1H3/t12-,13+,15+,20+/m0/s1.
What are the key properties of (4R)-N-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
(4R)-N-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 311.52 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 97233177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).