(13S)-13-phenylsulfanyl-12-oxa-15-thiatetracyclo[8.6.2.24,7.011,16]icosa-1(16),4,6,10,17,19-hexaene

C24H22OS2 — CID 102187346

IUPAC(13S)-13-phenylsulfanyl-12-oxa-15-thiatetracyclo[8.6.2.24,7.011,16]icosa-1(16),4,6,10,17,19-hexaene
SMILESc1ccc(S[C@H]2CSc3c4ccc(c3O2)CCc2ccc(cc2)CC4)cc1
InChIInChI=1S/C24H22OS2/c1-2-4-21(5-3-1)27-22-16-26-24-20-13-11-18-8-6-17(7-9-18)10-12-19(14-15-20)23(24)25-22/h1-9,14-15,22H,10-13,16H2/t22-/m0/s1
InChIKeyDQKHGUHVKOXROJ-QFIPXVFZSA-N
MW390.57 g/mol
LogP6.17
Rot. Bonds2

About (13S)-13-phenylsulfanyl-12-oxa-15-thiatetracyclo[8.6.2.24,7.011,16]icosa-1(16),4,6,10,17,19-hexaene

(13S)-13-phenylsulfanyl-12-oxa-15-thiatetracyclo[8.6.2.24,7.011,16]icosa-1(16),4,6,10,17,19-hexaene (PubChem CID 102187346) has the molecular formula C24H22OS2 and a molecular weight of 390.57 g/mol. Its IUPAC name is (13S)-13-phenylsulfanyl-12-oxa-15-thiatetracyclo[8.6.2.24,7.011,16]icosa-1(16),4,6,10,17,19-hexaene.

Molecular Properties

Compound Name(13S)-13-phenylsulfanyl-12-oxa-15-thiatetracyclo[8.6.2.24,7.011,16]icosa-1(16),4,6,10,17,19-hexaene
PubChem CID102187346
Molecular FormulaC24H22OS2
Molecular Weight390.57 g/mol
Exact Mass390.11
IUPAC Name(13S)-13-phenylsulfanyl-12-oxa-15-thiatetracyclo[8.6.2.24,7.011,16]icosa-1(16),4,6,10,17,19-hexaene
SMILESc1ccc(S[C@H]2CSc3c4ccc(c3O2)CCc2ccc(cc2)CC4)cc1
InChIInChI=1S/C24H22OS2/c1-2-4-21(5-3-1)27-22-16-26-24-20-13-11-18-8-6-17(7-9-18)10-12-19(14-15-20)23(24)25-22/h1-9,14-15,22H,10-13,16H2/t22-/m0/s1
InChIKeyDQKHGUHVKOXROJ-QFIPXVFZSA-N
XLogP6.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (13S)-13-phenylsulfanyl-12-oxa-15-thiatetracyclo[8.6.2.24,7.011,16]icosa-1(16),4,6,10,17,19-hexaene with MolForge

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Related Compounds

6-Hydroxy-7-(2-hydroxymethylphenyl)thiomethyl-3,4-dihydrobenzopyran
CID 13560306
Ethyl phenoxathiin
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8-Methyl-2,3-dihydro-1,4-benzoxathiine
CID 13513258
4,9-Bis(phenylsulfanyl)-2,7-dihydropyrano[2,3-g]chromene
CID 71604941
7H-[1]benzothiolo[3,2-c]xanthene
CID 135029452
4-[(3-Ethenylphenyl)methoxy]-1-fluoro-9-methylidenethioxanthene
CID 67472858
1-Fluoro-5-methyl-2-(3-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethylsulfanyl)benzene
CID 71271716
6-[5-(2-Fluorophenyl)hexa-1,5-dien-2-yl]-2,3-dihydro-1,4-benzoxathiine
CID 139563049
3-(Fluoromethyl)-9-methyl-9-(2-methylphenoxy)-1-propylthioxanthene
CID 142356878
9-(2,6-Dimethylphenoxy)-8-ethyl-3-(fluoromethyl)-9-methyl-1-propylthioxanthene
CID 142356949
1-[(2,4-Difluorophenyl)methyl]phenoxathiine
CID 153676799
1,4-Dimethylphenoxathin
CID 615069

Frequently Asked Questions

What is the IUPAC name of (13S)-13-phenylsulfanyl-12-oxa-15-thiatetracyclo[8.6.2.24,7.011,16]icosa-1(16),4,6,10,17,19-hexaene?
The IUPAC name of (13S)-13-phenylsulfanyl-12-oxa-15-thiatetracyclo[8.6.2.24,7.011,16]icosa-1(16),4,6,10,17,19-hexaene (CID 102187346) is (13S)-13-phenylsulfanyl-12-oxa-15-thiatetracyclo[8.6.2.24,7.011,16]icosa-1(16),4,6,10,17,19-hexaene.
What is the SMILES notation for (13S)-13-phenylsulfanyl-12-oxa-15-thiatetracyclo[8.6.2.24,7.011,16]icosa-1(16),4,6,10,17,19-hexaene?
The canonical SMILES for (13S)-13-phenylsulfanyl-12-oxa-15-thiatetracyclo[8.6.2.24,7.011,16]icosa-1(16),4,6,10,17,19-hexaene is c1ccc(S[C@H]2CSc3c4ccc(c3O2)CCc2ccc(cc2)CC4)cc1.
What is the InChIKey of (13S)-13-phenylsulfanyl-12-oxa-15-thiatetracyclo[8.6.2.24,7.011,16]icosa-1(16),4,6,10,17,19-hexaene?
The InChIKey is DQKHGUHVKOXROJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H22OS2/c1-2-4-21(5-3-1)27-22-16-26-24-20-13-11-18-8-6-17(7-9-18)10-12-19(14-15-20)23(24)25-22/h1-9,14-15,22H,10-13,16H2/t22-/m0/s1.
What are the key properties of (13S)-13-phenylsulfanyl-12-oxa-15-thiatetracyclo[8.6.2.24,7.011,16]icosa-1(16),4,6,10,17,19-hexaene?
(13S)-13-phenylsulfanyl-12-oxa-15-thiatetracyclo[8.6.2.24,7.011,16]icosa-1(16),4,6,10,17,19-hexaene has a molecular weight of 390.57 g/mol, XLogP of 6.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-13-phenylsulfanyl-12-oxa-15-thiatetracyclo[8.6.2.24,7.011,16]icosa-1(16),4,6,10,17,19-hexaene is sourced from PubChem (CID 102187346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).