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

C17H14F3NO3S — CID 175252922

IUPAC[7-[3-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
SMILESNC(=O)OC1CCOc2cc(Sc3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C17H14F3NO3S/c18-17(19,20)10-2-1-3-11(8-10)25-12-4-5-13-14(24-16(21)22)6-7-23-15(13)9-12/h1-5,8-9,14H,6-7H2,(H2,21,22)
InChIKeyCVQUBVGOJYSZMP-UHFFFAOYSA-N
MW369.36 g/mol
LogP4.78
Rot. Bonds3

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

[7-[3-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate (PubChem CID 175252922) has the molecular formula C17H14F3NO3S and a molecular weight of 369.36 g/mol. Its IUPAC name is [7-[3-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate.

Molecular Properties

Compound Name[7-[3-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
PubChem CID175252922
Molecular FormulaC17H14F3NO3S
Molecular Weight369.36 g/mol
Exact Mass369.06
IUPAC Name[7-[3-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
SMILESNC(=O)OC1CCOc2cc(Sc3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C17H14F3NO3S/c18-17(19,20)10-2-1-3-11(8-10)25-12-4-5-13-14(24-16(21)22)6-7-23-15(13)9-12/h1-5,8-9,14H,6-7H2,(H2,21,22)
InChIKeyCVQUBVGOJYSZMP-UHFFFAOYSA-N
XLogP4.78
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfanyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;carbamic acid
CID 143513760
[7-[3-(trifluoromethoxy)phenyl]sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 175252966
[7-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfanyl]-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 175252994
[7-(3-fluorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 175253081
[3,3-Dimethyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-2,4-dihydrochromen-4-yl] carbamate
CID 175253906
[4-[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]-2,3-dimethylbutan-2-yl] carbamate
CID 151703750
[6-(4-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 175253050
[7-(3-chlorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 175253054
[7-(3-tert-butylphenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 175253056
[6-(4-chlorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 175253123
[7-(2,5-dichlorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 175253134
(7-bromosulfanyl-3,4-dihydro-2H-chromen-4-yl) carbamate
CID 175253157

Frequently Asked Questions

What is the IUPAC name of [7-[3-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate?
The IUPAC name of [7-[3-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate (CID 175252922) is [7-[3-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate.
What is the SMILES notation for [7-[3-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate?
The canonical SMILES for [7-[3-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate is NC(=O)OC1CCOc2cc(Sc3cccc(C(F)(F)F)c3)ccc21.
What is the InChIKey of [7-[3-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate?
The InChIKey is CVQUBVGOJYSZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO3S/c18-17(19,20)10-2-1-3-11(8-10)25-12-4-5-13-14(24-16(21)22)6-7-23-15(13)9-12/h1-5,8-9,14H,6-7H2,(H2,21,22).
What are the key properties of [7-[3-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate?
[7-[3-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate has a molecular weight of 369.36 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[3-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate is sourced from PubChem (CID 175252922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).