(3S)-1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-ol

C13H19NOS — CID 28849398

IUPAC(3S)-1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-ol
SMILESO[C@H]1CCN(Cc2csc3c2CCCC3)C1
InChIInChI=1S/C13H19NOS/c15-11-5-6-14(8-11)7-10-9-16-13-4-2-1-3-12(10)13/h9,11,15H,1-8H2/t11-/m0/s1
InChIKeyTXWJJMPDEUJYQX-NSHDSACASA-N
MW237.37 g/mol
LogP2.19
Rot. Bonds2

About (3S)-1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-ol

(3S)-1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-ol (PubChem CID 28849398) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is (3S)-1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-ol
PubChem CID28849398
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name(3S)-1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-ol
SMILESO[C@H]1CCN(Cc2csc3c2CCCC3)C1
InChIInChI=1S/C13H19NOS/c15-11-5-6-14(8-11)7-10-9-16-13-4-2-1-3-12(10)13/h9,11,15H,1-8H2/t11-/m0/s1
InChIKeyTXWJJMPDEUJYQX-NSHDSACASA-N
XLogP2.19
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3S)-1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-ol (CID 28849398) is (3S)-1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-ol is O[C@H]1CCN(Cc2csc3c2CCCC3)C1.
What is the InChIKey of (3S)-1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-ol?
The InChIKey is TXWJJMPDEUJYQX-NSHDSACASA-N. The full InChI is InChI=1S/C13H19NOS/c15-11-5-6-14(8-11)7-10-9-16-13-4-2-1-3-12(10)13/h9,11,15H,1-8H2/t11-/m0/s1.
What are the key properties of (3S)-1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-ol?
(3S)-1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-ol has a molecular weight of 237.37 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 28849398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).