(5S)-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-ol

C10H12O3S — CID 40559816

IUPAC(5S)-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-ol
SMILESO=S1(=O)CCC[C@H](O)c2ccccc21
InChIInChI=1S/C10H12O3S/c11-9-5-3-7-14(12,13)10-6-2-1-4-8(9)10/h1-2,4,6,9,11H,3,5,7H2/t9-/m0/s1
InChIKeyFSEYHWQLJZBUCB-VIFPVBQESA-N
MW212.27 g/mol
LogP1.29
Rot. Bonds

About (5S)-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-ol

(5S)-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-ol (PubChem CID 40559816) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is (5S)-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-ol.

Molecular Properties

Compound Name(5S)-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-ol
PubChem CID40559816
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Name(5S)-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-ol
SMILESO=S1(=O)CCC[C@H](O)c2ccccc21
InChIInChI=1S/C10H12O3S/c11-9-5-3-7-14(12,13)10-6-2-1-4-8(9)10/h1-2,4,6,9,11H,3,5,7H2/t9-/m0/s1
InChIKeyFSEYHWQLJZBUCB-VIFPVBQESA-N
XLogP1.29
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-ol?
The IUPAC name of (5S)-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-ol (CID 40559816) is (5S)-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-ol.
What is the SMILES notation for (5S)-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-ol?
The canonical SMILES for (5S)-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-ol is O=S1(=O)CCC[C@H](O)c2ccccc21.
What is the InChIKey of (5S)-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-ol?
The InChIKey is FSEYHWQLJZBUCB-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12O3S/c11-9-5-3-7-14(12,13)10-6-2-1-4-8(9)10/h1-2,4,6,9,11H,3,5,7H2/t9-/m0/s1.
What are the key properties of (5S)-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-ol?
(5S)-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-ol has a molecular weight of 212.27 g/mol, XLogP of 1.29, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-ol is sourced from PubChem (CID 40559816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).