(2R)-3-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,1,1-trifluoro-2-methylpropan-2-ol

C13H16F3NO3S — CID 124874587

IUPAC(2R)-3-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,1,1-trifluoro-2-methylpropan-2-ol
SMILESC[C@@](O)(CN1CCS(=O)(=O)c2ccccc2C1)C(F)(F)F
InChIInChI=1S/C13H16F3NO3S/c1-12(18,13(14,15)16)9-17-6-7-21(19,20)11-5-3-2-4-10(11)8-17/h2-5,18H,6-9H2,1H3/t12-/m1/s1
InChIKeyRVXNBRQSVZDTSK-GFCCVEGCSA-N
MW323.34 g/mol
LogP1.59
Rot. Bonds2

About (2R)-3-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,1,1-trifluoro-2-methylpropan-2-ol

(2R)-3-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,1,1-trifluoro-2-methylpropan-2-ol (PubChem CID 124874587) has the molecular formula C13H16F3NO3S and a molecular weight of 323.34 g/mol. Its IUPAC name is (2R)-3-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,1,1-trifluoro-2-methylpropan-2-ol.

Molecular Properties

Compound Name(2R)-3-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,1,1-trifluoro-2-methylpropan-2-ol
PubChem CID124874587
Molecular FormulaC13H16F3NO3S
Molecular Weight323.34 g/mol
Exact Mass323.08
IUPAC Name(2R)-3-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,1,1-trifluoro-2-methylpropan-2-ol
SMILESC[C@@](O)(CN1CCS(=O)(=O)c2ccccc2C1)C(F)(F)F
InChIInChI=1S/C13H16F3NO3S/c1-12(18,13(14,15)16)9-17-6-7-21(19,20)11-5-3-2-4-10(11)8-17/h2-5,18H,6-9H2,1H3/t12-/m1/s1
InChIKeyRVXNBRQSVZDTSK-GFCCVEGCSA-N
XLogP1.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,1,1-trifluoro-2-methylpropan-2-ol?
The IUPAC name of (2R)-3-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,1,1-trifluoro-2-methylpropan-2-ol (CID 124874587) is (2R)-3-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,1,1-trifluoro-2-methylpropan-2-ol.
What is the SMILES notation for (2R)-3-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,1,1-trifluoro-2-methylpropan-2-ol?
The canonical SMILES for (2R)-3-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,1,1-trifluoro-2-methylpropan-2-ol is C[C@@](O)(CN1CCS(=O)(=O)c2ccccc2C1)C(F)(F)F.
What is the InChIKey of (2R)-3-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,1,1-trifluoro-2-methylpropan-2-ol?
The InChIKey is RVXNBRQSVZDTSK-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16F3NO3S/c1-12(18,13(14,15)16)9-17-6-7-21(19,20)11-5-3-2-4-10(11)8-17/h2-5,18H,6-9H2,1H3/t12-/m1/s1.
What are the key properties of (2R)-3-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,1,1-trifluoro-2-methylpropan-2-ol?
(2R)-3-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,1,1-trifluoro-2-methylpropan-2-ol has a molecular weight of 323.34 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,1,1-trifluoro-2-methylpropan-2-ol is sourced from PubChem (CID 124874587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).