(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(1,1-dioxothiolan-3-yl)methanone

C13H13ClO5S — CID 64911293

IUPAC(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(1,1-dioxothiolan-3-yl)methanone
SMILESO=C(c1cc2c(cc1Cl)OCCO2)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H13ClO5S/c14-10-6-12-11(18-2-3-19-12)5-9(10)13(15)8-1-4-20(16,17)7-8/h5-6,8H,1-4,7H2
InChIKeyWPAKVFHQECKQJO-UHFFFAOYSA-N
MW316.76 g/mol
LogP1.73
Rot. Bonds2

About (6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(1,1-dioxothiolan-3-yl)methanone

(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(1,1-dioxothiolan-3-yl)methanone (PubChem CID 64911293) has the molecular formula C13H13ClO5S and a molecular weight of 316.76 g/mol. Its IUPAC name is (6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(1,1-dioxothiolan-3-yl)methanone.

Molecular Properties

Compound Name(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(1,1-dioxothiolan-3-yl)methanone
PubChem CID64911293
Molecular FormulaC13H13ClO5S
Molecular Weight316.76 g/mol
Exact Mass316.02
IUPAC Name(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(1,1-dioxothiolan-3-yl)methanone
SMILESO=C(c1cc2c(cc1Cl)OCCO2)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H13ClO5S/c14-10-6-12-11(18-2-3-19-12)5-9(10)13(15)8-1-4-20(16,17)7-8/h5-6,8H,1-4,7H2
InChIKeyWPAKVFHQECKQJO-UHFFFAOYSA-N
XLogP1.73
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.76
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-cycloheptylmethanone
CID 62587037
(2-chloro-4,5-dimethoxyphenyl)-(1,1-dioxothiolan-3-yl)methanone
CID 64913790
6-chloro-5-(1,1-dioxothiolane-3-carbonyl)-1,3-dihydroindol-2-one
CID 64911304
(4-amino-3-chlorophenyl)-(1,1-dioxothiolan-3-yl)methanone
CID 64906044
2,3-dihydrofuran-5-yl-(1,1-dioxothiolan-3-yl)methanone
CID 102651076
6-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl chloride
CID 82632082
[7-[6-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]-cyclopropylmethanone
CID 45490382
(1,1-dioxothiolan-3-yl)-(4-methylfuran-3-yl)methanone
CID 131071085
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-cyclopropylmethanone
CID 25250103
3,4-dihydro-2H-chromen-8-yl-(1,1-dioxothiolan-3-yl)methanone
CID 114744329
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-piperidin-2-ylmethanone
CID 64865742
(3S)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1,1-dioxothiolane-3-carboxamide
CID 39996393

Frequently Asked Questions

What is the IUPAC name of (6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(1,1-dioxothiolan-3-yl)methanone?
The IUPAC name of (6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(1,1-dioxothiolan-3-yl)methanone (CID 64911293) is (6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(1,1-dioxothiolan-3-yl)methanone.
What is the SMILES notation for (6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(1,1-dioxothiolan-3-yl)methanone?
The canonical SMILES for (6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(1,1-dioxothiolan-3-yl)methanone is O=C(c1cc2c(cc1Cl)OCCO2)C1CCS(=O)(=O)C1.
What is the InChIKey of (6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(1,1-dioxothiolan-3-yl)methanone?
The InChIKey is WPAKVFHQECKQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO5S/c14-10-6-12-11(18-2-3-19-12)5-9(10)13(15)8-1-4-20(16,17)7-8/h5-6,8H,1-4,7H2.
What are the key properties of (6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(1,1-dioxothiolan-3-yl)methanone?
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(1,1-dioxothiolan-3-yl)methanone has a molecular weight of 316.76 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(1,1-dioxothiolan-3-yl)methanone is sourced from PubChem (CID 64911293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).