(4R)-N-[2-[(S)-tert-butylsulfinyl]ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C14H23NOS2 — CID 97322558

IUPAC(4R)-N-[2-[(S)-tert-butylsulfinyl]ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(C)(C)[S@@](=O)CCN[C@@H]1CCCc2sccc21
InChIInChI=1S/C14H23NOS2/c1-14(2,3)18(16)10-8-15-12-5-4-6-13-11(12)7-9-17-13/h7,9,12,15H,4-6,8,10H2,1-3H3/t12-,18+/m1/s1
InChIKeyUHISFXISRDLQGB-XIKOKIGWSA-N
MW285.48 g/mol
LogP3.26
Rot. Bonds4

About (4R)-N-[2-[(S)-tert-butylsulfinyl]ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

(4R)-N-[2-[(S)-tert-butylsulfinyl]ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 97322558) has the molecular formula C14H23NOS2 and a molecular weight of 285.48 g/mol. Its IUPAC name is (4R)-N-[2-[(S)-tert-butylsulfinyl]ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name(4R)-N-[2-[(S)-tert-butylsulfinyl]ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID97322558
Molecular FormulaC14H23NOS2
Molecular Weight285.48 g/mol
Exact Mass285.12
IUPAC Name(4R)-N-[2-[(S)-tert-butylsulfinyl]ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(C)(C)[S@@](=O)CCN[C@@H]1CCCc2sccc21
InChIInChI=1S/C14H23NOS2/c1-14(2,3)18(16)10-8-15-12-5-4-6-13-11(12)7-9-17-13/h7,9,12,15H,4-6,8,10H2,1-3H3/t12-,18+/m1/s1
InChIKeyUHISFXISRDLQGB-XIKOKIGWSA-N
XLogP3.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.48
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4R)-N-[2-[(S)-tert-butylsulfinyl]ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine with MolForge

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Related Compounds

N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 112568334
tert-butyl N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate
CID 115715340
N,N-dimethyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propanamide
CID 55122297
N'-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propane-1,3-diamine
CID 62842141
4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butan-1-ol
CID 62839946
3-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]pentan-3-ol
CID 65108449
2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pentan-2-ol
CID 113261512
N-[3-(4-methylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840199
5-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pentan-1-ol
CID 62839954
N',N'-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butane-1,4-diamine
CID 55121812
N-(2-thiomorpholin-4-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 103783260
2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethylurea
CID 83109887

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[2-[(S)-tert-butylsulfinyl]ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of (4R)-N-[2-[(S)-tert-butylsulfinyl]ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 97322558) is (4R)-N-[2-[(S)-tert-butylsulfinyl]ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for (4R)-N-[2-[(S)-tert-butylsulfinyl]ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for (4R)-N-[2-[(S)-tert-butylsulfinyl]ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is CC(C)(C)[S@@](=O)CCN[C@@H]1CCCc2sccc21.
What is the InChIKey of (4R)-N-[2-[(S)-tert-butylsulfinyl]ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is UHISFXISRDLQGB-XIKOKIGWSA-N. The full InChI is InChI=1S/C14H23NOS2/c1-14(2,3)18(16)10-8-15-12-5-4-6-13-11(12)7-9-17-13/h7,9,12,15H,4-6,8,10H2,1-3H3/t12-,18+/m1/s1.
What are the key properties of (4R)-N-[2-[(S)-tert-butylsulfinyl]ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
(4R)-N-[2-[(S)-tert-butylsulfinyl]ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 285.48 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[2-[(S)-tert-butylsulfinyl]ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 97322558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).