(3,4-dihydroxyphenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone

C12H15NO5S — CID 103957032

IUPAC(3,4-dihydroxyphenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone
SMILESO=C(c1ccc(O)c(O)c1)N1CCCS(=O)(=O)CC1
InChIInChI=1S/C12H15NO5S/c14-10-3-2-9(8-11(10)15)12(16)13-4-1-6-19(17,18)7-5-13/h2-3,8,14-15H,1,4-7H2
InChIKeyJBWVGKHIANYZJD-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.36
Rot. Bonds1

About (3,4-dihydroxyphenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone

(3,4-dihydroxyphenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone (PubChem CID 103957032) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is (3,4-dihydroxyphenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(3,4-dihydroxyphenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone
PubChem CID103957032
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name(3,4-dihydroxyphenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone
SMILESO=C(c1ccc(O)c(O)c1)N1CCCS(=O)(=O)CC1
InChIInChI=1S/C12H15NO5S/c14-10-3-2-9(8-11(10)15)12(16)13-4-1-6-19(17,18)7-5-13/h2-3,8,14-15H,1,4-7H2
InChIKeyJBWVGKHIANYZJD-UHFFFAOYSA-N
XLogP0.36
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(1,1-dioxo-1,4-thiazinan-4-yl)-(4-hydroxy-3-methylphenyl)methanone
CID 103955999
(1,1-dioxo-1,4-thiazinan-4-yl)-(3-hydroxy-4-iodophenyl)methanone
CID 113434754
(3-chloro-4-iodophenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone
CID 103736208
2,3-dihydro-1H-isoindol-5-yl-(1,1-dioxo-1,4-thiazepan-4-yl)methanone
CID 104872479
(3,4-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 103956223
(1,1-dioxo-1,4-thiazinan-4-yl)-(3-hydroxy-4-methoxyphenyl)methanone
CID 79673450
(3,4-difluorophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 110721410
(3,4-dihydroxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107300644
(4-aminophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 43581074
(3-bromo-4-fluorophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 103707270
(3-bromo-4-methylphenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 79458140
(3-hydroxy-4-iodophenyl)-pyrrolidin-1-ylmethanone
CID 104627285

Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxyphenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone?
The IUPAC name of (3,4-dihydroxyphenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone (CID 103957032) is (3,4-dihydroxyphenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (3,4-dihydroxyphenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (3,4-dihydroxyphenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone is O=C(c1ccc(O)c(O)c1)N1CCCS(=O)(=O)CC1.
What is the InChIKey of (3,4-dihydroxyphenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone?
The InChIKey is JBWVGKHIANYZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c14-10-3-2-9(8-11(10)15)12(16)13-4-1-6-19(17,18)7-5-13/h2-3,8,14-15H,1,4-7H2.
What are the key properties of (3,4-dihydroxyphenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone?
(3,4-dihydroxyphenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone has a molecular weight of 285.32 g/mol, XLogP of 0.36, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxyphenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 103957032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).