5-[(S)-tert-butylsulfinyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene

C20H24OS — CID 139190010

IUPAC5-[(S)-tert-butylsulfinyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene
SMILESCC(C)(C)[S@](=O)c1cc2ccc1CCc1ccc(cc1)CC2
InChIInChI=1S/C20H24OS/c1-20(2,3)22(21)19-14-17-9-8-15-4-6-16(7-5-15)10-12-18(19)13-11-17/h4-7,11,13-14H,8-10,12H2,1-3H3/t22-/m1/s1
InChIKeyDNJQNIZEEKONBY-JOCHJYFZSA-N
MW312.48 g/mol
LogP4.48
Rot. Bonds1

About 5-[(S)-tert-butylsulfinyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene

5-[(S)-tert-butylsulfinyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene (PubChem CID 139190010) has the molecular formula C20H24OS and a molecular weight of 312.48 g/mol. Its IUPAC name is 5-[(S)-tert-butylsulfinyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene.

Molecular Properties

Compound Name5-[(S)-tert-butylsulfinyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene
PubChem CID139190010
Molecular FormulaC20H24OS
Molecular Weight312.48 g/mol
Exact Mass312.15
IUPAC Name5-[(S)-tert-butylsulfinyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene
SMILESCC(C)(C)[S@](=O)c1cc2ccc1CCc1ccc(cc1)CC2
InChIInChI=1S/C20H24OS/c1-20(2,3)22(21)19-14-17-9-8-15-4-6-16(7-5-15)10-12-18(19)13-11-17/h4-7,11,13-14H,8-10,12H2,1-3H3/t22-/m1/s1
InChIKeyDNJQNIZEEKONBY-JOCHJYFZSA-N
XLogP4.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-[(S)-tert-butylsulfinyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene?
The IUPAC name of 5-[(S)-tert-butylsulfinyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene (CID 139190010) is 5-[(S)-tert-butylsulfinyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene.
What is the SMILES notation for 5-[(S)-tert-butylsulfinyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene?
The canonical SMILES for 5-[(S)-tert-butylsulfinyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene is CC(C)(C)[S@](=O)c1cc2ccc1CCc1ccc(cc1)CC2.
What is the InChIKey of 5-[(S)-tert-butylsulfinyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene?
The InChIKey is DNJQNIZEEKONBY-JOCHJYFZSA-N. The full InChI is InChI=1S/C20H24OS/c1-20(2,3)22(21)19-14-17-9-8-15-4-6-16(7-5-15)10-12-18(19)13-11-17/h4-7,11,13-14H,8-10,12H2,1-3H3/t22-/m1/s1.
What are the key properties of 5-[(S)-tert-butylsulfinyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene?
5-[(S)-tert-butylsulfinyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene has a molecular weight of 312.48 g/mol, XLogP of 4.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(S)-tert-butylsulfinyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene is sourced from PubChem (CID 139190010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).