(5R)-2,2,3,3,5-pentamethyl-1,1-dioxo-4,5-dihydro-1λ6-benzothiepin-4-ol

C15H22O3S — CID 59962498

IUPAC(5R)-2,2,3,3,5-pentamethyl-1,1-dioxo-4,5-dihydro-1λ6-benzothiepin-4-ol
SMILESC[C@@H]1c2ccccc2S(=O)(=O)C(C)(C)C(C)(C)C1O
InChIInChI=1S/C15H22O3S/c1-10-11-8-6-7-9-12(11)19(17,18)15(4,5)14(2,3)13(10)16/h6-10,13,16H,1-5H3/t10-,13?/m1/s1
InChIKeyYESVFALOKNATER-VUUHIHSGSA-N
MW282.40 g/mol
LogP2.74
Rot. Bonds

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

(5R)-2,2,3,3,5-pentamethyl-1,1-dioxo-4,5-dihydro-1λ6-benzothiepin-4-ol (PubChem CID 59962498) has the molecular formula C15H22O3S and a molecular weight of 282.40 g/mol. Its IUPAC name is (5R)-2,2,3,3,5-pentamethyl-1,1-dioxo-4,5-dihydro-1λ6-benzothiepin-4-ol.

Molecular Properties

Compound Name(5R)-2,2,3,3,5-pentamethyl-1,1-dioxo-4,5-dihydro-1λ6-benzothiepin-4-ol
PubChem CID59962498
Molecular FormulaC15H22O3S
Molecular Weight282.40 g/mol
Exact Mass282.13
IUPAC Name(5R)-2,2,3,3,5-pentamethyl-1,1-dioxo-4,5-dihydro-1λ6-benzothiepin-4-ol
SMILESC[C@@H]1c2ccccc2S(=O)(=O)C(C)(C)C(C)(C)C1O
InChIInChI=1S/C15H22O3S/c1-10-11-8-6-7-9-12(11)19(17,18)15(4,5)14(2,3)13(10)16/h6-10,13,16H,1-5H3/t10-,13?/m1/s1
InChIKeyYESVFALOKNATER-VUUHIHSGSA-N
XLogP2.74
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5R)-2,2,3,3,5-pentamethyl-1,1-dioxo-4,5-dihydro-1λ6-benzothiepin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-2,2,3,3,5-pentamethyl-1,1-dioxo-4,5-dihydro-1λ6-benzothiepin-4-ol?
The IUPAC name of (5R)-2,2,3,3,5-pentamethyl-1,1-dioxo-4,5-dihydro-1λ6-benzothiepin-4-ol (CID 59962498) is (5R)-2,2,3,3,5-pentamethyl-1,1-dioxo-4,5-dihydro-1λ6-benzothiepin-4-ol.
What is the SMILES notation for (5R)-2,2,3,3,5-pentamethyl-1,1-dioxo-4,5-dihydro-1λ6-benzothiepin-4-ol?
The canonical SMILES for (5R)-2,2,3,3,5-pentamethyl-1,1-dioxo-4,5-dihydro-1λ6-benzothiepin-4-ol is C[C@@H]1c2ccccc2S(=O)(=O)C(C)(C)C(C)(C)C1O.
What is the InChIKey of (5R)-2,2,3,3,5-pentamethyl-1,1-dioxo-4,5-dihydro-1λ6-benzothiepin-4-ol?
The InChIKey is YESVFALOKNATER-VUUHIHSGSA-N. The full InChI is InChI=1S/C15H22O3S/c1-10-11-8-6-7-9-12(11)19(17,18)15(4,5)14(2,3)13(10)16/h6-10,13,16H,1-5H3/t10-,13?/m1/s1.
What are the key properties of (5R)-2,2,3,3,5-pentamethyl-1,1-dioxo-4,5-dihydro-1λ6-benzothiepin-4-ol?
(5R)-2,2,3,3,5-pentamethyl-1,1-dioxo-4,5-dihydro-1λ6-benzothiepin-4-ol has a molecular weight of 282.40 g/mol, XLogP of 2.74, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2,2,3,3,5-pentamethyl-1,1-dioxo-4,5-dihydro-1λ6-benzothiepin-4-ol is sourced from PubChem (CID 59962498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).