4-[(1,1-dioxothian-4-yl)methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide

C15H21NO4S2 — CID 127925199

IUPAC4-[(1,1-dioxothian-4-yl)methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESO=S1(=O)CCC(CN2CCS(=O)(=O)c3ccccc3C2)CC1
InChIInChI=1S/C15H21NO4S2/c17-21(18)8-5-13(6-9-21)11-16-7-10-22(19,20)15-4-2-1-3-14(15)12-16/h1-4,13H,5-12H2
InChIKeyGEDKQDIWSHGJIY-UHFFFAOYSA-N
MW343.47 g/mol
LogP1.10
Rot. Bonds2

About 4-[(1,1-dioxothian-4-yl)methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide

4-[(1,1-dioxothian-4-yl)methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide (PubChem CID 127925199) has the molecular formula C15H21NO4S2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 4-[(1,1-dioxothian-4-yl)methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name4-[(1,1-dioxothian-4-yl)methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
PubChem CID127925199
Molecular FormulaC15H21NO4S2
Molecular Weight343.47 g/mol
Exact Mass343.09
IUPAC Name4-[(1,1-dioxothian-4-yl)methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESO=S1(=O)CCC(CN2CCS(=O)(=O)c3ccccc3C2)CC1
InChIInChI=1S/C15H21NO4S2/c17-21(18)8-5-13(6-9-21)11-16-7-10-22(19,20)15-4-2-1-3-14(15)12-16/h1-4,13H,5-12H2
InChIKeyGEDKQDIWSHGJIY-UHFFFAOYSA-N
XLogP1.10
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothian-4-yl)methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The IUPAC name of 4-[(1,1-dioxothian-4-yl)methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide (CID 127925199) is 4-[(1,1-dioxothian-4-yl)methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide.
What is the SMILES notation for 4-[(1,1-dioxothian-4-yl)methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The canonical SMILES for 4-[(1,1-dioxothian-4-yl)methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide is O=S1(=O)CCC(CN2CCS(=O)(=O)c3ccccc3C2)CC1.
What is the InChIKey of 4-[(1,1-dioxothian-4-yl)methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The InChIKey is GEDKQDIWSHGJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S2/c17-21(18)8-5-13(6-9-21)11-16-7-10-22(19,20)15-4-2-1-3-14(15)12-16/h1-4,13H,5-12H2.
What are the key properties of 4-[(1,1-dioxothian-4-yl)methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
4-[(1,1-dioxothian-4-yl)methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide has a molecular weight of 343.47 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothian-4-yl)methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 127925199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).