2-[[(1S,3S)-1-oxo-2,3-dihydro-1-benzothiophen-3-yl]sulfanyl]ethanol

C10H12O2S2 — CID 139053377

IUPAC2-[[(1S,3S)-1-oxo-2,3-dihydro-1-benzothiophen-3-yl]sulfanyl]ethanol
SMILESO=[S@]1C[C@@H](SCCO)c2ccccc21
InChIInChI=1S/C10H12O2S2/c11-5-6-13-9-7-14(12)10-4-2-1-3-8(9)10/h1-4,9,11H,5-7H2/t9-,14+/m1/s1
InChIKeyZDOHQYOWXIKBGZ-OTYXRUKQSA-N
MW228.34 g/mol
LogP1.57
Rot. Bonds3

About 2-[[(1S,3S)-1-oxo-2,3-dihydro-1-benzothiophen-3-yl]sulfanyl]ethanol

2-[[(1S,3S)-1-oxo-2,3-dihydro-1-benzothiophen-3-yl]sulfanyl]ethanol (PubChem CID 139053377) has the molecular formula C10H12O2S2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 2-[[(1S,3S)-1-oxo-2,3-dihydro-1-benzothiophen-3-yl]sulfanyl]ethanol.

Molecular Properties

Compound Name2-[[(1S,3S)-1-oxo-2,3-dihydro-1-benzothiophen-3-yl]sulfanyl]ethanol
PubChem CID139053377
Molecular FormulaC10H12O2S2
Molecular Weight228.34 g/mol
Exact Mass228.03
IUPAC Name2-[[(1S,3S)-1-oxo-2,3-dihydro-1-benzothiophen-3-yl]sulfanyl]ethanol
SMILESO=[S@]1C[C@@H](SCCO)c2ccccc21
InChIInChI=1S/C10H12O2S2/c11-5-6-13-9-7-14(12)10-4-2-1-3-8(9)10/h1-4,9,11H,5-7H2/t9-,14+/m1/s1
InChIKeyZDOHQYOWXIKBGZ-OTYXRUKQSA-N
XLogP1.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,3S)-1-oxo-2,3-dihydro-1-benzothiophen-3-yl]sulfanyl]ethanol?
The IUPAC name of 2-[[(1S,3S)-1-oxo-2,3-dihydro-1-benzothiophen-3-yl]sulfanyl]ethanol (CID 139053377) is 2-[[(1S,3S)-1-oxo-2,3-dihydro-1-benzothiophen-3-yl]sulfanyl]ethanol.
What is the SMILES notation for 2-[[(1S,3S)-1-oxo-2,3-dihydro-1-benzothiophen-3-yl]sulfanyl]ethanol?
The canonical SMILES for 2-[[(1S,3S)-1-oxo-2,3-dihydro-1-benzothiophen-3-yl]sulfanyl]ethanol is O=[S@]1C[C@@H](SCCO)c2ccccc21.
What is the InChIKey of 2-[[(1S,3S)-1-oxo-2,3-dihydro-1-benzothiophen-3-yl]sulfanyl]ethanol?
The InChIKey is ZDOHQYOWXIKBGZ-OTYXRUKQSA-N. The full InChI is InChI=1S/C10H12O2S2/c11-5-6-13-9-7-14(12)10-4-2-1-3-8(9)10/h1-4,9,11H,5-7H2/t9-,14+/m1/s1.
What are the key properties of 2-[[(1S,3S)-1-oxo-2,3-dihydro-1-benzothiophen-3-yl]sulfanyl]ethanol?
2-[[(1S,3S)-1-oxo-2,3-dihydro-1-benzothiophen-3-yl]sulfanyl]ethanol has a molecular weight of 228.34 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,3S)-1-oxo-2,3-dihydro-1-benzothiophen-3-yl]sulfanyl]ethanol is sourced from PubChem (CID 139053377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).