1,1,1-trifluoro-N-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)sulfanyl]methanesulfonamide

C11H12F3NO3S2 — CID 57276462

IUPAC1,1,1-trifluoro-N-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)sulfanyl]methanesulfonamide
SMILESCC1COc2ccccc2C1SNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H12F3NO3S2/c1-7-6-18-9-5-3-2-4-8(9)10(7)19-15-20(16,17)11(12,13)14/h2-5,7,10,15H,6H2,1H3
InChIKeyTWMNDDPCMHTJHR-UHFFFAOYSA-N
MW327.35 g/mol
LogP2.84
Rot. Bonds3

About 1,1,1-trifluoro-N-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)sulfanyl]methanesulfonamide

1,1,1-trifluoro-N-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)sulfanyl]methanesulfonamide (PubChem CID 57276462) has the molecular formula C11H12F3NO3S2 and a molecular weight of 327.35 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)sulfanyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)sulfanyl]methanesulfonamide
PubChem CID57276462
Molecular FormulaC11H12F3NO3S2
Molecular Weight327.35 g/mol
Exact Mass327.02
IUPAC Name1,1,1-trifluoro-N-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)sulfanyl]methanesulfonamide
SMILESCC1COc2ccccc2C1SNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H12F3NO3S2/c1-7-6-18-9-5-3-2-4-8(9)10(7)19-15-20(16,17)11(12,13)14/h2-5,7,10,15H,6H2,1H3
InChIKeyTWMNDDPCMHTJHR-UHFFFAOYSA-N
XLogP2.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)sulfanyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)sulfanyl]methanesulfonamide (CID 57276462) is 1,1,1-trifluoro-N-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)sulfanyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)sulfanyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)sulfanyl]methanesulfonamide is CC1COc2ccccc2C1SNS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)sulfanyl]methanesulfonamide?
The InChIKey is TWMNDDPCMHTJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3S2/c1-7-6-18-9-5-3-2-4-8(9)10(7)19-15-20(16,17)11(12,13)14/h2-5,7,10,15H,6H2,1H3.
What are the key properties of 1,1,1-trifluoro-N-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)sulfanyl]methanesulfonamide?
1,1,1-trifluoro-N-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)sulfanyl]methanesulfonamide has a molecular weight of 327.35 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)sulfanyl]methanesulfonamide is sourced from PubChem (CID 57276462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).