N-[(2-ethyl-3,4-dihydro-2H-chromen-4-yl)sulfanyl]-1,1,1-trifluoromethanesulfonamide

C12H14F3NO3S2 — CID 57136038

IUPACN-[(2-ethyl-3,4-dihydro-2H-chromen-4-yl)sulfanyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCC1CC(SNS(=O)(=O)C(F)(F)F)c2ccccc2O1
InChIInChI=1S/C12H14F3NO3S2/c1-2-8-7-11(9-5-3-4-6-10(9)19-8)20-16-21(17,18)12(13,14)15/h3-6,8,11,16H,2,7H2,1H3
InChIKeyOBZWFWRTONHQPM-UHFFFAOYSA-N
MW341.38 g/mol
LogP3.38
Rot. Bonds4

About N-[(2-ethyl-3,4-dihydro-2H-chromen-4-yl)sulfanyl]-1,1,1-trifluoromethanesulfonamide

N-[(2-ethyl-3,4-dihydro-2H-chromen-4-yl)sulfanyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 57136038) has the molecular formula C12H14F3NO3S2 and a molecular weight of 341.38 g/mol. Its IUPAC name is N-[(2-ethyl-3,4-dihydro-2H-chromen-4-yl)sulfanyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[(2-ethyl-3,4-dihydro-2H-chromen-4-yl)sulfanyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID57136038
Molecular FormulaC12H14F3NO3S2
Molecular Weight341.38 g/mol
Exact Mass341.04
IUPAC NameN-[(2-ethyl-3,4-dihydro-2H-chromen-4-yl)sulfanyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCC1CC(SNS(=O)(=O)C(F)(F)F)c2ccccc2O1
InChIInChI=1S/C12H14F3NO3S2/c1-2-8-7-11(9-5-3-4-6-10(9)19-8)20-16-21(17,18)12(13,14)15/h3-6,8,11,16H,2,7H2,1H3
InChIKeyOBZWFWRTONHQPM-UHFFFAOYSA-N
XLogP3.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2-ethyl-3,4-dihydro-2H-chromen-4-yl)sulfanyl]-1,1,1-trifluoromethanesulfonamide with MolForge

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Related Compounds

Sulfamic acid chroman-2-ylmethyl ester
CID 11356944
7-(2-Benzyloxy-phenyl)-heptanesulfonyl fluoride
CID 25017346
2-Methoxybenzenemethanesulfonamide
CID 13266262
3,4-dihydro-2H-1-benzopyran-4-sulfonamide
CID 114999292
Trifluoromethylchroman
CID 58660733
Difluoromethylchroman
CID 129815779
Chromane-6-triflate
CID 142646330
2-(difluoromethyl)-3,4-dihydro-2H-1-benzopyran-6-sulfonyl chloride
CID 165664763
2-Phenyl-4-(trifluoromethylsulfonyloxy)-2H-1-benzopyran
CID 10861195
3-(difluoromethyl)-3,4-dihydro-2H-chromene
CID 84718811
3,3-difluoro-4-methylidene-2H-chromene
CID 122364827
Chromenylpalladium triflate
CID 129736014

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethyl-3,4-dihydro-2H-chromen-4-yl)sulfanyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[(2-ethyl-3,4-dihydro-2H-chromen-4-yl)sulfanyl]-1,1,1-trifluoromethanesulfonamide (CID 57136038) is N-[(2-ethyl-3,4-dihydro-2H-chromen-4-yl)sulfanyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[(2-ethyl-3,4-dihydro-2H-chromen-4-yl)sulfanyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[(2-ethyl-3,4-dihydro-2H-chromen-4-yl)sulfanyl]-1,1,1-trifluoromethanesulfonamide is CCC1CC(SNS(=O)(=O)C(F)(F)F)c2ccccc2O1.
What is the InChIKey of N-[(2-ethyl-3,4-dihydro-2H-chromen-4-yl)sulfanyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is OBZWFWRTONHQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3S2/c1-2-8-7-11(9-5-3-4-6-10(9)19-8)20-16-21(17,18)12(13,14)15/h3-6,8,11,16H,2,7H2,1H3.
What are the key properties of N-[(2-ethyl-3,4-dihydro-2H-chromen-4-yl)sulfanyl]-1,1,1-trifluoromethanesulfonamide?
N-[(2-ethyl-3,4-dihydro-2H-chromen-4-yl)sulfanyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 341.38 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethyl-3,4-dihydro-2H-chromen-4-yl)sulfanyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 57136038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).