(6S)-5-benzyl-6-(cyclohexylmethyl)-1,4,5-oxathiazepane 4,4-dioxide

C18H27NO3S — CID 24789355

IUPAC(6S)-5-benzyl-6-(cyclohexylmethyl)-1,4,5-oxathiazepane 4,4-dioxide
SMILESO=S1(=O)CCOC[C@H](CC2CCCCC2)N1Cc1ccccc1
InChIInChI=1S/C18H27NO3S/c20-23(21)12-11-22-15-18(13-16-7-3-1-4-8-16)19(23)14-17-9-5-2-6-10-17/h2,5-6,9-10,16,18H,1,3-4,7-8,11-15H2/t18-/m0/s1
InChIKeyKHQWRZUVDOLSIW-SFHVURJKSA-N
MW337.48 g/mol
LogP3.19
Rot. Bonds4

About (6S)-5-benzyl-6-(cyclohexylmethyl)-1,4,5-oxathiazepane 4,4-dioxide

(6S)-5-benzyl-6-(cyclohexylmethyl)-1,4,5-oxathiazepane 4,4-dioxide (PubChem CID 24789355) has the molecular formula C18H27NO3S and a molecular weight of 337.48 g/mol. Its IUPAC name is (6S)-5-benzyl-6-(cyclohexylmethyl)-1,4,5-oxathiazepane 4,4-dioxide.

Molecular Properties

Compound Name(6S)-5-benzyl-6-(cyclohexylmethyl)-1,4,5-oxathiazepane 4,4-dioxide
PubChem CID24789355
Molecular FormulaC18H27NO3S
Molecular Weight337.48 g/mol
Exact Mass337.17
IUPAC Name(6S)-5-benzyl-6-(cyclohexylmethyl)-1,4,5-oxathiazepane 4,4-dioxide
SMILESO=S1(=O)CCOC[C@H](CC2CCCCC2)N1Cc1ccccc1
InChIInChI=1S/C18H27NO3S/c20-23(21)12-11-22-15-18(13-16-7-3-1-4-8-16)19(23)14-17-9-5-2-6-10-17/h2,5-6,9-10,16,18H,1,3-4,7-8,11-15H2/t18-/m0/s1
InChIKeyKHQWRZUVDOLSIW-SFHVURJKSA-N
XLogP3.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.48
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-5-benzyl-6-(cyclohexylmethyl)-1,4,5-oxathiazepane 4,4-dioxide?
The IUPAC name of (6S)-5-benzyl-6-(cyclohexylmethyl)-1,4,5-oxathiazepane 4,4-dioxide (CID 24789355) is (6S)-5-benzyl-6-(cyclohexylmethyl)-1,4,5-oxathiazepane 4,4-dioxide.
What is the SMILES notation for (6S)-5-benzyl-6-(cyclohexylmethyl)-1,4,5-oxathiazepane 4,4-dioxide?
The canonical SMILES for (6S)-5-benzyl-6-(cyclohexylmethyl)-1,4,5-oxathiazepane 4,4-dioxide is O=S1(=O)CCOC[C@H](CC2CCCCC2)N1Cc1ccccc1.
What is the InChIKey of (6S)-5-benzyl-6-(cyclohexylmethyl)-1,4,5-oxathiazepane 4,4-dioxide?
The InChIKey is KHQWRZUVDOLSIW-SFHVURJKSA-N. The full InChI is InChI=1S/C18H27NO3S/c20-23(21)12-11-22-15-18(13-16-7-3-1-4-8-16)19(23)14-17-9-5-2-6-10-17/h2,5-6,9-10,16,18H,1,3-4,7-8,11-15H2/t18-/m0/s1.
What are the key properties of (6S)-5-benzyl-6-(cyclohexylmethyl)-1,4,5-oxathiazepane 4,4-dioxide?
(6S)-5-benzyl-6-(cyclohexylmethyl)-1,4,5-oxathiazepane 4,4-dioxide has a molecular weight of 337.48 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-benzyl-6-(cyclohexylmethyl)-1,4,5-oxathiazepane 4,4-dioxide is sourced from PubChem (CID 24789355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).