3-[hydroxy(dimethyl)-λ4-sulfanyl]-1,6,6-trimethyl-5,7-dihydro-2-benzothiophen-4-one

C13H20O2S2 — CID 143162548

IUPAC3-[hydroxy(dimethyl)-λ4-sulfanyl]-1,6,6-trimethyl-5,7-dihydro-2-benzothiophen-4-one
SMILESCc1sc(S(C)(C)O)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C13H20O2S2/c1-8-9-6-13(2,3)7-10(14)11(9)12(16-8)17(4,5)15/h15H,6-7H2,1-5H3
InChIKeyWLHDBDHQXRFGFX-UHFFFAOYSA-N
MW272.43 g/mol
LogP4.11
Rot. Bonds1

About 3-[hydroxy(dimethyl)-λ4-sulfanyl]-1,6,6-trimethyl-5,7-dihydro-2-benzothiophen-4-one

3-[hydroxy(dimethyl)-λ4-sulfanyl]-1,6,6-trimethyl-5,7-dihydro-2-benzothiophen-4-one (PubChem CID 143162548) has the molecular formula C13H20O2S2 and a molecular weight of 272.43 g/mol. Its IUPAC name is 3-[hydroxy(dimethyl)-λ4-sulfanyl]-1,6,6-trimethyl-5,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name3-[hydroxy(dimethyl)-λ4-sulfanyl]-1,6,6-trimethyl-5,7-dihydro-2-benzothiophen-4-one
PubChem CID143162548
Molecular FormulaC13H20O2S2
Molecular Weight272.43 g/mol
Exact Mass272.09
IUPAC Name3-[hydroxy(dimethyl)-λ4-sulfanyl]-1,6,6-trimethyl-5,7-dihydro-2-benzothiophen-4-one
SMILESCc1sc(S(C)(C)O)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C13H20O2S2/c1-8-9-6-13(2,3)7-10(14)11(9)12(16-8)17(4,5)15/h15H,6-7H2,1-5H3
InChIKeyWLHDBDHQXRFGFX-UHFFFAOYSA-N
XLogP4.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy(dimethyl)-λ4-sulfanyl]-1,6,6-trimethyl-5,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of 3-[hydroxy(dimethyl)-λ4-sulfanyl]-1,6,6-trimethyl-5,7-dihydro-2-benzothiophen-4-one (CID 143162548) is 3-[hydroxy(dimethyl)-λ4-sulfanyl]-1,6,6-trimethyl-5,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for 3-[hydroxy(dimethyl)-λ4-sulfanyl]-1,6,6-trimethyl-5,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for 3-[hydroxy(dimethyl)-λ4-sulfanyl]-1,6,6-trimethyl-5,7-dihydro-2-benzothiophen-4-one is Cc1sc(S(C)(C)O)c2c1CC(C)(C)CC2=O.
What is the InChIKey of 3-[hydroxy(dimethyl)-λ4-sulfanyl]-1,6,6-trimethyl-5,7-dihydro-2-benzothiophen-4-one?
The InChIKey is WLHDBDHQXRFGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S2/c1-8-9-6-13(2,3)7-10(14)11(9)12(16-8)17(4,5)15/h15H,6-7H2,1-5H3.
What are the key properties of 3-[hydroxy(dimethyl)-λ4-sulfanyl]-1,6,6-trimethyl-5,7-dihydro-2-benzothiophen-4-one?
3-[hydroxy(dimethyl)-λ4-sulfanyl]-1,6,6-trimethyl-5,7-dihydro-2-benzothiophen-4-one has a molecular weight of 272.43 g/mol, XLogP of 4.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy(dimethyl)-λ4-sulfanyl]-1,6,6-trimethyl-5,7-dihydro-2-benzothiophen-4-one is sourced from PubChem (CID 143162548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).