(3S)-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepin-3-amine

C9H11NO3S — CID 124710328

IUPAC(3S)-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepin-3-amine
SMILESN[C@H]1COc2ccccc2S(=O)(=O)C1
InChIInChI=1S/C9H11NO3S/c10-7-5-13-8-3-1-2-4-9(8)14(11,12)6-7/h1-4,7H,5-6,10H2/t7-/m0/s1
InChIKeyUVZZGXNYNIAXEH-ZETCQYMHSA-N
MW213.26 g/mol
LogP0.18
Rot. Bonds

About (3S)-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepin-3-amine

(3S)-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepin-3-amine (PubChem CID 124710328) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is (3S)-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepin-3-amine.

Molecular Properties

Compound Name(3S)-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepin-3-amine
PubChem CID124710328
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name(3S)-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepin-3-amine
SMILESN[C@H]1COc2ccccc2S(=O)(=O)C1
InChIInChI=1S/C9H11NO3S/c10-7-5-13-8-3-1-2-4-9(8)14(11,12)6-7/h1-4,7H,5-6,10H2/t7-/m0/s1
InChIKeyUVZZGXNYNIAXEH-ZETCQYMHSA-N
XLogP0.18
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol
CID 94848528
(3R)-2,3-dihydro-1-benzofuran-3-amine
CID 40787193
5-methyl-2,3,4,5-tetrahydro-1-benzoxepin-3-amine
CID 142226246
(3R,5R)-3-amino-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
CID 13446112
(3S)-2,3-dihydro-1-benzofuran-3-amine;hydrochloride
CID 119030525
(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
CID 11788638
3-methyl-2,3,4,5a,6,11b-hexahydro-1H-chromeno[3,4-b][1,4]thiazepine 5,5-dioxide
CID 66227547
(4S)-3-methyl-3,4-dihydro-2H-chromen-4-amine
CID 68776309
1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carbaldehyde
CID 117199416
1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-amine
CID 102547899
N,N-diethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 16638534
3-amino-3,4-dihydro-2H-chromen-5-ol
CID 22366572

Frequently Asked Questions

What is the IUPAC name of (3S)-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepin-3-amine?
The IUPAC name of (3S)-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepin-3-amine (CID 124710328) is (3S)-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepin-3-amine.
What is the SMILES notation for (3S)-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepin-3-amine?
The canonical SMILES for (3S)-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepin-3-amine is N[C@H]1COc2ccccc2S(=O)(=O)C1.
What is the InChIKey of (3S)-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepin-3-amine?
The InChIKey is UVZZGXNYNIAXEH-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H11NO3S/c10-7-5-13-8-3-1-2-4-9(8)14(11,12)6-7/h1-4,7H,5-6,10H2/t7-/m0/s1.
What are the key properties of (3S)-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepin-3-amine?
(3S)-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepin-3-amine has a molecular weight of 213.26 g/mol, XLogP of 0.18, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepin-3-amine is sourced from PubChem (CID 124710328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).