1-(1-benzothiophen-2-yl)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethanol

C16H13F5OS2 — CID 177491448

IUPAC1-(1-benzothiophen-2-yl)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethanol
SMILESOC(Cc1ccc(S(F)(F)(F)(F)F)cc1)c1cc2ccccc2s1
InChIInChI=1S/C16H13F5OS2/c17-24(18,19,20,21)13-7-5-11(6-8-13)9-14(22)16-10-12-3-1-2-4-15(12)23-16/h1-8,10,14,22H,9H2
InChIKeyIVOKNOSDXOUKOC-UHFFFAOYSA-N
MW380.40 g/mol
LogP6.83
Rot. Bonds4

About 1-(1-benzothiophen-2-yl)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethanol

1-(1-benzothiophen-2-yl)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethanol (PubChem CID 177491448) has the molecular formula C16H13F5OS2 and a molecular weight of 380.40 g/mol. Its IUPAC name is 1-(1-benzothiophen-2-yl)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethanol.

Molecular Properties

Compound Name1-(1-benzothiophen-2-yl)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethanol
PubChem CID177491448
Molecular FormulaC16H13F5OS2
Molecular Weight380.40 g/mol
Exact Mass380.03
IUPAC Name1-(1-benzothiophen-2-yl)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethanol
SMILESOC(Cc1ccc(S(F)(F)(F)(F)F)cc1)c1cc2ccccc2s1
InChIInChI=1S/C16H13F5OS2/c17-24(18,19,20,21)13-7-5-11(6-8-13)9-14(22)16-10-12-3-1-2-4-15(12)23-16/h1-8,10,14,22H,9H2
InChIKeyIVOKNOSDXOUKOC-UHFFFAOYSA-N
XLogP6.83
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.40
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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1-benzothiophen-2-yl-[4-(2-methylpropyl)phenyl]methanol
CID 63427924
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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-2-yl)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethanol?
The IUPAC name of 1-(1-benzothiophen-2-yl)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethanol (CID 177491448) is 1-(1-benzothiophen-2-yl)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethanol.
What is the SMILES notation for 1-(1-benzothiophen-2-yl)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethanol?
The canonical SMILES for 1-(1-benzothiophen-2-yl)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethanol is OC(Cc1ccc(S(F)(F)(F)(F)F)cc1)c1cc2ccccc2s1.
What is the InChIKey of 1-(1-benzothiophen-2-yl)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethanol?
The InChIKey is IVOKNOSDXOUKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F5OS2/c17-24(18,19,20,21)13-7-5-11(6-8-13)9-14(22)16-10-12-3-1-2-4-15(12)23-16/h1-8,10,14,22H,9H2.
What are the key properties of 1-(1-benzothiophen-2-yl)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethanol?
1-(1-benzothiophen-2-yl)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethanol has a molecular weight of 380.40 g/mol, XLogP of 6.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-2-yl)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethanol is sourced from PubChem (CID 177491448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).