3,4-dihydro-2H-chromen-8-yl-(1,1-dioxothiolan-3-yl)methanone

C14H16O4S — CID 114744329

IUPAC3,4-dihydro-2H-chromen-8-yl-(1,1-dioxothiolan-3-yl)methanone
SMILESO=C(c1cccc2c1OCCC2)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H16O4S/c15-13(11-6-8-19(16,17)9-11)12-5-1-3-10-4-2-7-18-14(10)12/h1,3,5,11H,2,4,6-9H2
InChIKeyLBXSXESKMDYXNK-UHFFFAOYSA-N
MW280.34 g/mol
LogP1.63
Rot. Bonds2

About 3,4-dihydro-2H-chromen-8-yl-(1,1-dioxothiolan-3-yl)methanone

3,4-dihydro-2H-chromen-8-yl-(1,1-dioxothiolan-3-yl)methanone (PubChem CID 114744329) has the molecular formula C14H16O4S and a molecular weight of 280.34 g/mol. Its IUPAC name is 3,4-dihydro-2H-chromen-8-yl-(1,1-dioxothiolan-3-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-chromen-8-yl-(1,1-dioxothiolan-3-yl)methanone
PubChem CID114744329
Molecular FormulaC14H16O4S
Molecular Weight280.34 g/mol
Exact Mass280.08
IUPAC Name3,4-dihydro-2H-chromen-8-yl-(1,1-dioxothiolan-3-yl)methanone
SMILESO=C(c1cccc2c1OCCC2)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H16O4S/c15-13(11-6-8-19(16,17)9-11)12-5-1-3-10-4-2-7-18-14(10)12/h1,3,5,11H,2,4,6-9H2
InChIKeyLBXSXESKMDYXNK-UHFFFAOYSA-N
XLogP1.63
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydro-2H-chromen-8-yl-(1,1-dioxothian-2-yl)methanone
CID 115811367
1-(3,4-dihydro-2H-chromen-8-yl)ethanone
CID 82599043
(4-tert-butylcyclohexyl)-(2,3-dihydro-1-benzofuran-7-yl)methanone
CID 114744176
(3,3-difluorocyclohexyl)-(2,3-dihydro-1-benzofuran-7-yl)methanone
CID 114215473
(1,1-dioxothiolan-3-yl)-(2-ethylphenyl)methanone
CID 62390362
2,3-dihydro-1-benzofuran-7-yl-[3-(trifluoromethyl)cyclohexyl]methanone
CID 105135016
2-(azetidin-3-yl)-1-(3,4-dihydro-2H-chromen-8-yl)propan-1-one
CID 114748122
2-(azetidin-3-yl)-1-(3,4-dihydro-2H-chromen-8-yl)ethanone
CID 114747936
1-(3,4-dihydro-2H-chromen-8-yl)-2-(2-methylphenyl)ethanone
CID 114744040
(E)-1-(3,4-dihydro-2H-chromen-8-yl)pent-2-en-1-one
CID 103454118
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(1,1-dioxothiolan-3-yl)methanone
CID 64911293
(1,1-dioxothiolan-3-yl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 64905179

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-chromen-8-yl-(1,1-dioxothiolan-3-yl)methanone?
The IUPAC name of 3,4-dihydro-2H-chromen-8-yl-(1,1-dioxothiolan-3-yl)methanone (CID 114744329) is 3,4-dihydro-2H-chromen-8-yl-(1,1-dioxothiolan-3-yl)methanone.
What is the SMILES notation for 3,4-dihydro-2H-chromen-8-yl-(1,1-dioxothiolan-3-yl)methanone?
The canonical SMILES for 3,4-dihydro-2H-chromen-8-yl-(1,1-dioxothiolan-3-yl)methanone is O=C(c1cccc2c1OCCC2)C1CCS(=O)(=O)C1.
What is the InChIKey of 3,4-dihydro-2H-chromen-8-yl-(1,1-dioxothiolan-3-yl)methanone?
The InChIKey is LBXSXESKMDYXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4S/c15-13(11-6-8-19(16,17)9-11)12-5-1-3-10-4-2-7-18-14(10)12/h1,3,5,11H,2,4,6-9H2.
What are the key properties of 3,4-dihydro-2H-chromen-8-yl-(1,1-dioxothiolan-3-yl)methanone?
3,4-dihydro-2H-chromen-8-yl-(1,1-dioxothiolan-3-yl)methanone has a molecular weight of 280.34 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-chromen-8-yl-(1,1-dioxothiolan-3-yl)methanone is sourced from PubChem (CID 114744329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).