(6S)-6-butyl-5-[(4-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide

C16H25NO3S — CID 24793583

IUPAC(6S)-6-butyl-5-[(4-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
SMILESCCCC[C@H]1COCCS(=O)(=O)N1Cc1ccc(C)cc1
InChIInChI=1S/C16H25NO3S/c1-3-4-5-16-13-20-10-11-21(18,19)17(16)12-15-8-6-14(2)7-9-15/h6-9,16H,3-5,10-13H2,1-2H3/t16-/m0/s1
InChIKeyDKIHNIRXOAUQCE-INIZCTEOSA-N
MW311.45 g/mol
LogP2.72
Rot. Bonds5

About (6S)-6-butyl-5-[(4-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide

(6S)-6-butyl-5-[(4-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide (PubChem CID 24793583) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is (6S)-6-butyl-5-[(4-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide.

Molecular Properties

Compound Name(6S)-6-butyl-5-[(4-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
PubChem CID24793583
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name(6S)-6-butyl-5-[(4-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
SMILESCCCC[C@H]1COCCS(=O)(=O)N1Cc1ccc(C)cc1
InChIInChI=1S/C16H25NO3S/c1-3-4-5-16-13-20-10-11-21(18,19)17(16)12-15-8-6-14(2)7-9-15/h6-9,16H,3-5,10-13H2,1-2H3/t16-/m0/s1
InChIKeyDKIHNIRXOAUQCE-INIZCTEOSA-N
XLogP2.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6S)-6-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 24747408
(6S)-6-benzyl-5-[(3-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 24747427
(6S)-5-[(2-fluorophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide
CID 24747449
(6S)-6-benzyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 24747611
(6S)-5-[(3-chlorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide
CID 24747617
(6S)-6-(cyclohexylmethyl)-5-[(4-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 24789308
(6S)-6-(cyclohexylmethyl)-5-[(3-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 24789383
(6S)-5-benzyl-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide
CID 24793587
(6S)-5-[(4-chlorophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide
CID 24793754
(6S)-6-butyl-5-[(2-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 24816478
(6S)-5-[(2-fluorophenyl)methyl]-6-propyl-1,4,5-oxathiazepane 4,4-dioxide
CID 24816501
5-[(4-Methylphenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide
CID 24819023

Frequently Asked Questions

What is the IUPAC name of (6S)-6-butyl-5-[(4-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide?
The IUPAC name of (6S)-6-butyl-5-[(4-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide (CID 24793583) is (6S)-6-butyl-5-[(4-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide.
What is the SMILES notation for (6S)-6-butyl-5-[(4-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide?
The canonical SMILES for (6S)-6-butyl-5-[(4-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide is CCCC[C@H]1COCCS(=O)(=O)N1Cc1ccc(C)cc1.
What is the InChIKey of (6S)-6-butyl-5-[(4-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide?
The InChIKey is DKIHNIRXOAUQCE-INIZCTEOSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-3-4-5-16-13-20-10-11-21(18,19)17(16)12-15-8-6-14(2)7-9-15/h6-9,16H,3-5,10-13H2,1-2H3/t16-/m0/s1.
What are the key properties of (6S)-6-butyl-5-[(4-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide?
(6S)-6-butyl-5-[(4-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide has a molecular weight of 311.45 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-butyl-5-[(4-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide is sourced from PubChem (CID 24793583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).