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

C13H16F3NO3S2 — CID 56982576

IUPAC1,1,1-trifluoro-N-[(2-propyl-3,4-dihydro-2H-chromen-4-yl)sulfanyl]methanesulfonamide
SMILESCCCC1CC(SNS(=O)(=O)C(F)(F)F)c2ccccc2O1
InChIInChI=1S/C13H16F3NO3S2/c1-2-5-9-8-12(10-6-3-4-7-11(10)20-9)21-17-22(18,19)13(14,15)16/h3-4,6-7,9,12,17H,2,5,8H2,1H3
InChIKeyYDBYJRMQZJGICQ-UHFFFAOYSA-N
MW355.40 g/mol
LogP3.77
Rot. Bonds5

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

1,1,1-trifluoro-N-[(2-propyl-3,4-dihydro-2H-chromen-4-yl)sulfanyl]methanesulfonamide (PubChem CID 56982576) has the molecular formula C13H16F3NO3S2 and a molecular weight of 355.40 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[(2-propyl-3,4-dihydro-2H-chromen-4-yl)sulfanyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[(2-propyl-3,4-dihydro-2H-chromen-4-yl)sulfanyl]methanesulfonamide
PubChem CID56982576
Molecular FormulaC13H16F3NO3S2
Molecular Weight355.40 g/mol
Exact Mass355.05
IUPAC Name1,1,1-trifluoro-N-[(2-propyl-3,4-dihydro-2H-chromen-4-yl)sulfanyl]methanesulfonamide
SMILESCCCC1CC(SNS(=O)(=O)C(F)(F)F)c2ccccc2O1
InChIInChI=1S/C13H16F3NO3S2/c1-2-5-9-8-12(10-6-3-4-7-11(10)20-9)21-17-22(18,19)13(14,15)16/h3-4,6-7,9,12,17H,2,5,8H2,1H3
InChIKeyYDBYJRMQZJGICQ-UHFFFAOYSA-N
XLogP3.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 53.77
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-[(2-propyl-3,4-dihydro-2H-chromen-4-yl)sulfanyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[(2-propyl-3,4-dihydro-2H-chromen-4-yl)sulfanyl]methanesulfonamide (CID 56982576) is 1,1,1-trifluoro-N-[(2-propyl-3,4-dihydro-2H-chromen-4-yl)sulfanyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[(2-propyl-3,4-dihydro-2H-chromen-4-yl)sulfanyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[(2-propyl-3,4-dihydro-2H-chromen-4-yl)sulfanyl]methanesulfonamide is CCCC1CC(SNS(=O)(=O)C(F)(F)F)c2ccccc2O1.
What is the InChIKey of 1,1,1-trifluoro-N-[(2-propyl-3,4-dihydro-2H-chromen-4-yl)sulfanyl]methanesulfonamide?
The InChIKey is YDBYJRMQZJGICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3S2/c1-2-5-9-8-12(10-6-3-4-7-11(10)20-9)21-17-22(18,19)13(14,15)16/h3-4,6-7,9,12,17H,2,5,8H2,1H3.
What are the key properties of 1,1,1-trifluoro-N-[(2-propyl-3,4-dihydro-2H-chromen-4-yl)sulfanyl]methanesulfonamide?
1,1,1-trifluoro-N-[(2-propyl-3,4-dihydro-2H-chromen-4-yl)sulfanyl]methanesulfonamide has a molecular weight of 355.40 g/mol, XLogP of 3.77, 5 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-[(2-propyl-3,4-dihydro-2H-chromen-4-yl)sulfanyl]methanesulfonamide is sourced from PubChem (CID 56982576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).