(4R,5S)-3,3,5-trimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

C13H18O3S — CID 59097141

IUPAC(4R,5S)-3,3,5-trimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESC[C@H]1c2ccccc2S(=O)(=O)CC(C)(C)[C@@H]1O
InChIInChI=1S/C13H18O3S/c1-9-10-6-4-5-7-11(10)17(15,16)8-13(2,3)12(9)14/h4-7,9,12,14H,8H2,1-3H3/t9-,12+/m0/s1
InChIKeyXDNOFCFQANUXGA-JOYOIKCWSA-N
MW254.35 g/mol
LogP1.96
Rot. Bonds

About (4R,5S)-3,3,5-trimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

(4R,5S)-3,3,5-trimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (PubChem CID 59097141) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is (4R,5S)-3,3,5-trimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.

Molecular Properties

Compound Name(4R,5S)-3,3,5-trimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
PubChem CID59097141
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name(4R,5S)-3,3,5-trimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESC[C@H]1c2ccccc2S(=O)(=O)CC(C)(C)[C@@H]1O
InChIInChI=1S/C13H18O3S/c1-9-10-6-4-5-7-11(10)17(15,16)8-13(2,3)12(9)14/h4-7,9,12,14H,8H2,1-3H3/t9-,12+/m0/s1
InChIKeyXDNOFCFQANUXGA-JOYOIKCWSA-N
XLogP1.96
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3,3,5-trimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The IUPAC name of (4R,5S)-3,3,5-trimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (CID 59097141) is (4R,5S)-3,3,5-trimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.
What is the SMILES notation for (4R,5S)-3,3,5-trimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The canonical SMILES for (4R,5S)-3,3,5-trimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is C[C@H]1c2ccccc2S(=O)(=O)CC(C)(C)[C@@H]1O.
What is the InChIKey of (4R,5S)-3,3,5-trimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The InChIKey is XDNOFCFQANUXGA-JOYOIKCWSA-N. The full InChI is InChI=1S/C13H18O3S/c1-9-10-6-4-5-7-11(10)17(15,16)8-13(2,3)12(9)14/h4-7,9,12,14H,8H2,1-3H3/t9-,12+/m0/s1.
What are the key properties of (4R,5S)-3,3,5-trimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
(4R,5S)-3,3,5-trimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol has a molecular weight of 254.35 g/mol, XLogP of 1.96, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3,3,5-trimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is sourced from PubChem (CID 59097141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).