(2S)-1-(5,6-dihydro-1-benzothiophen-5-yl)pentan-2-ol

C13H18OS — CID 71163590

IUPAC(2S)-1-(5,6-dihydro-1-benzothiophen-5-yl)pentan-2-ol
SMILESCCC[C@H](O)CC1C=c2ccsc2=CC1
InChIInChI=1S/C13H18OS/c1-2-3-12(14)9-10-4-5-13-11(8-10)6-7-15-13/h5-8,10,12,14H,2-4,9H2,1H3/t10?,12-/m0/s1
InChIKeyNLGRIRPXOXEUOT-KFJBMODSSA-N
MW222.35 g/mol
LogP1.88
Rot. Bonds4

About (2S)-1-(5,6-dihydro-1-benzothiophen-5-yl)pentan-2-ol

(2S)-1-(5,6-dihydro-1-benzothiophen-5-yl)pentan-2-ol (PubChem CID 71163590) has the molecular formula C13H18OS and a molecular weight of 222.35 g/mol. Its IUPAC name is (2S)-1-(5,6-dihydro-1-benzothiophen-5-yl)pentan-2-ol.

Molecular Properties

Compound Name(2S)-1-(5,6-dihydro-1-benzothiophen-5-yl)pentan-2-ol
PubChem CID71163590
Molecular FormulaC13H18OS
Molecular Weight222.35 g/mol
Exact Mass222.11
IUPAC Name(2S)-1-(5,6-dihydro-1-benzothiophen-5-yl)pentan-2-ol
SMILESCCC[C@H](O)CC1C=c2ccsc2=CC1
InChIInChI=1S/C13H18OS/c1-2-3-12(14)9-10-4-5-13-11(8-10)6-7-15-13/h5-8,10,12,14H,2-4,9H2,1H3/t10?,12-/m0/s1
InChIKeyNLGRIRPXOXEUOT-KFJBMODSSA-N
XLogP1.88
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5,6-dihydro-1-benzothiophen-5-yl)pentan-2-ol?
The IUPAC name of (2S)-1-(5,6-dihydro-1-benzothiophen-5-yl)pentan-2-ol (CID 71163590) is (2S)-1-(5,6-dihydro-1-benzothiophen-5-yl)pentan-2-ol.
What is the SMILES notation for (2S)-1-(5,6-dihydro-1-benzothiophen-5-yl)pentan-2-ol?
The canonical SMILES for (2S)-1-(5,6-dihydro-1-benzothiophen-5-yl)pentan-2-ol is CCC[C@H](O)CC1C=c2ccsc2=CC1.
What is the InChIKey of (2S)-1-(5,6-dihydro-1-benzothiophen-5-yl)pentan-2-ol?
The InChIKey is NLGRIRPXOXEUOT-KFJBMODSSA-N. The full InChI is InChI=1S/C13H18OS/c1-2-3-12(14)9-10-4-5-13-11(8-10)6-7-15-13/h5-8,10,12,14H,2-4,9H2,1H3/t10?,12-/m0/s1.
What are the key properties of (2S)-1-(5,6-dihydro-1-benzothiophen-5-yl)pentan-2-ol?
(2S)-1-(5,6-dihydro-1-benzothiophen-5-yl)pentan-2-ol has a molecular weight of 222.35 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5,6-dihydro-1-benzothiophen-5-yl)pentan-2-ol is sourced from PubChem (CID 71163590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).