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

C16H13Cl2NO3S — CID 175253134

IUPAC[7-(2,5-dichlorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
SMILESNC(=O)OC1CCOc2cc(Sc3cc(Cl)ccc3Cl)ccc21
InChIInChI=1S/C16H13Cl2NO3S/c17-9-1-4-12(18)15(7-9)23-10-2-3-11-13(22-16(19)20)5-6-21-14(11)8-10/h1-4,7-8,13H,5-6H2,(H2,19,20)
InChIKeyMXCKMLPLGMZGCZ-UHFFFAOYSA-N
MW370.26 g/mol
LogP5.06
Rot. Bonds3

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

[7-(2,5-dichlorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate (PubChem CID 175253134) has the molecular formula C16H13Cl2NO3S and a molecular weight of 370.26 g/mol. Its IUPAC name is [7-(2,5-dichlorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate.

Molecular Properties

Compound Name[7-(2,5-dichlorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
PubChem CID175253134
Molecular FormulaC16H13Cl2NO3S
Molecular Weight370.26 g/mol
Exact Mass369.00
IUPAC Name[7-(2,5-dichlorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
SMILESNC(=O)OC1CCOc2cc(Sc3cc(Cl)ccc3Cl)ccc21
InChIInChI=1S/C16H13Cl2NO3S/c17-9-1-4-12(18)15(7-9)23-10-2-3-11-13(22-16(19)20)5-6-21-14(11)8-10/h1-4,7-8,13H,5-6H2,(H2,19,20)
InChIKeyMXCKMLPLGMZGCZ-UHFFFAOYSA-N
XLogP5.06
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.26
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[7-[3-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 175252922
[7-[3-(trifluoromethoxy)phenyl]sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 175252966
[7-(3-fluorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 175253081
[7-(3-chlorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 175253054
[6-(4-chlorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 175253123
[7-(3-ethoxyphenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 175253176
[7-(3-methylsulfanylphenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 175374237

Frequently Asked Questions

What is the IUPAC name of [7-(2,5-dichlorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate?
The IUPAC name of [7-(2,5-dichlorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate (CID 175253134) is [7-(2,5-dichlorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate.
What is the SMILES notation for [7-(2,5-dichlorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate?
The canonical SMILES for [7-(2,5-dichlorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate is NC(=O)OC1CCOc2cc(Sc3cc(Cl)ccc3Cl)ccc21.
What is the InChIKey of [7-(2,5-dichlorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate?
The InChIKey is MXCKMLPLGMZGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO3S/c17-9-1-4-12(18)15(7-9)23-10-2-3-11-13(22-16(19)20)5-6-21-14(11)8-10/h1-4,7-8,13H,5-6H2,(H2,19,20).
What are the key properties of [7-(2,5-dichlorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate?
[7-(2,5-dichlorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate has a molecular weight of 370.26 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2,5-dichlorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate is sourced from PubChem (CID 175253134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).