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

C16H14FNO3S — CID 175253081

IUPAC[7-(3-fluorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
SMILESNC(=O)OC1CCOc2cc(Sc3cccc(F)c3)ccc21
InChIInChI=1S/C16H14FNO3S/c17-10-2-1-3-11(8-10)22-12-4-5-13-14(21-16(18)19)6-7-20-15(13)9-12/h1-5,8-9,14H,6-7H2,(H2,18,19)
InChIKeyDNMVBUQJAWLFLR-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.90
Rot. Bonds3

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

[7-(3-fluorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate (PubChem CID 175253081) has the molecular formula C16H14FNO3S and a molecular weight of 319.36 g/mol. Its IUPAC name is [7-(3-fluorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate.

Molecular Properties

Compound Name[7-(3-fluorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
PubChem CID175253081
Molecular FormulaC16H14FNO3S
Molecular Weight319.36 g/mol
Exact Mass319.07
IUPAC Name[7-(3-fluorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
SMILESNC(=O)OC1CCOc2cc(Sc3cccc(F)c3)ccc21
InChIInChI=1S/C16H14FNO3S/c17-10-2-1-3-11(8-10)22-12-4-5-13-14(21-16(18)19)6-7-20-15(13)9-12/h1-5,8-9,14H,6-7H2,(H2,18,19)
InChIKeyDNMVBUQJAWLFLR-UHFFFAOYSA-N
XLogP3.90
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromene
CID 141171039
7-(3-fluorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-ol
CID 143248204
[(2R)-7-(3-fluorophenyl)sulfinyl-3,4-dihydro-2H-chromen-2-yl]methanamine
CID 143450934
(10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfanyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;carbamic acid
CID 143513760
7-(3-fluorophenyl)sulfanyl-3,4-dihydro-2H-chromene
CID 144986824
7-(4-fluorophenyl)sulfanyl-3,4-dihydro-2H-chromene
CID 144987048
[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-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfanyl]-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 175252994
[3,3-Dimethyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-2,4-dihydrochromen-4-yl] carbamate
CID 175253906
7-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromene
CID 175316114
3,4-dihydro-2H-chromen-4-yl N-[(4-methylphenyl)sulfonyl]carbamate
CID 3758959

Frequently Asked Questions

What is the IUPAC name of [7-(3-fluorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate?
The IUPAC name of [7-(3-fluorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate (CID 175253081) is [7-(3-fluorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate.
What is the SMILES notation for [7-(3-fluorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate?
The canonical SMILES for [7-(3-fluorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate is NC(=O)OC1CCOc2cc(Sc3cccc(F)c3)ccc21.
What is the InChIKey of [7-(3-fluorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate?
The InChIKey is DNMVBUQJAWLFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO3S/c17-10-2-1-3-11(8-10)22-12-4-5-13-14(21-16(18)19)6-7-20-15(13)9-12/h1-5,8-9,14H,6-7H2,(H2,18,19).
What are the key properties of [7-(3-fluorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate?
[7-(3-fluorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate has a molecular weight of 319.36 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3-fluorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate is sourced from PubChem (CID 175253081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).