[7-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfanyl]-3,4-dihydro-2H-chromen-4-yl] carbamate

C17H13F2NO5S — CID 175252994

IUPAC[7-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfanyl]-3,4-dihydro-2H-chromen-4-yl] carbamate
SMILESNC(=O)OC1CCOc2cc(Sc3ccc4c(c3)OC(F)(F)O4)ccc21
InChIInChI=1S/C17H13F2NO5S/c18-17(19)24-13-4-2-10(8-15(13)25-17)26-9-1-3-11-12(23-16(20)21)5-6-22-14(11)7-9/h1-4,7-8,12H,5-6H2,(H2,20,21)
InChIKeyUOUPCNXGUPFCOJ-UHFFFAOYSA-N
MW381.36 g/mol
LogP4.08
Rot. Bonds3

About [7-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfanyl]-3,4-dihydro-2H-chromen-4-yl] carbamate

[7-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfanyl]-3,4-dihydro-2H-chromen-4-yl] carbamate (PubChem CID 175252994) has the molecular formula C17H13F2NO5S and a molecular weight of 381.36 g/mol. Its IUPAC name is [7-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfanyl]-3,4-dihydro-2H-chromen-4-yl] carbamate.

Molecular Properties

Compound Name[7-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfanyl]-3,4-dihydro-2H-chromen-4-yl] carbamate
PubChem CID175252994
Molecular FormulaC17H13F2NO5S
Molecular Weight381.36 g/mol
Exact Mass381.05
IUPAC Name[7-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfanyl]-3,4-dihydro-2H-chromen-4-yl] carbamate
SMILESNC(=O)OC1CCOc2cc(Sc3ccc4c(c3)OC(F)(F)O4)ccc21
InChIInChI=1S/C17H13F2NO5S/c18-17(19)24-13-4-2-10(8-15(13)25-17)26-9-1-3-11-12(23-16(20)21)5-6-22-14(11)7-9/h1-4,7-8,12H,5-6H2,(H2,20,21)
InChIKeyUOUPCNXGUPFCOJ-UHFFFAOYSA-N
XLogP4.08
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [7-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfanyl]-3,4-dihydro-2H-chromen-4-yl] carbamate?
The IUPAC name of [7-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfanyl]-3,4-dihydro-2H-chromen-4-yl] carbamate (CID 175252994) is [7-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfanyl]-3,4-dihydro-2H-chromen-4-yl] carbamate.
What is the SMILES notation for [7-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfanyl]-3,4-dihydro-2H-chromen-4-yl] carbamate?
The canonical SMILES for [7-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfanyl]-3,4-dihydro-2H-chromen-4-yl] carbamate is NC(=O)OC1CCOc2cc(Sc3ccc4c(c3)OC(F)(F)O4)ccc21.
What is the InChIKey of [7-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfanyl]-3,4-dihydro-2H-chromen-4-yl] carbamate?
The InChIKey is UOUPCNXGUPFCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO5S/c18-17(19)24-13-4-2-10(8-15(13)25-17)26-9-1-3-11-12(23-16(20)21)5-6-22-14(11)7-9/h1-4,7-8,12H,5-6H2,(H2,20,21).
What are the key properties of [7-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfanyl]-3,4-dihydro-2H-chromen-4-yl] carbamate?
[7-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfanyl]-3,4-dihydro-2H-chromen-4-yl] carbamate has a molecular weight of 381.36 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfanyl]-3,4-dihydro-2H-chromen-4-yl] carbamate is sourced from PubChem (CID 175252994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).