23-methyl-21-thiaoctacyclo[15.13.1.02,15.05,14.06,11.018,26.020,24.027,31]hentriaconta-1,3,5(14),6,8,10,12,15,17(31),18(26),19,22,24,27,29-pentadecaene

C31H18S — CID 139338752

IUPAC23-methyl-21-thiaoctacyclo[15.13.1.02,15.05,14.06,11.018,26.020,24.027,31]hentriaconta-1,3,5(14),6,8,10,12,15,17(31),18(26),19,22,24,27,29-pentadecaene
SMILESCc1csc2cc3c(cc12)-c1cccc2c1c-3cc1c2ccc2c3ccccc3ccc21
InChIInChI=1S/C31H18S/c1-17-16-32-30-15-28-27(13-25(17)30)24-8-4-7-23-22-12-11-20-19-6-3-2-5-18(19)9-10-21(20)26(22)14-29(28)31(23)24/h2-16H,1H3
InChIKeyGCJBIGSJTZYGML-UHFFFAOYSA-N
MW422.55 g/mol
LogP9.47
Rot. Bonds

About 23-methyl-21-thiaoctacyclo[15.13.1.02,15.05,14.06,11.018,26.020,24.027,31]hentriaconta-1,3,5(14),6,8,10,12,15,17(31),18(26),19,22,24,27,29-pentadecaene

23-methyl-21-thiaoctacyclo[15.13.1.02,15.05,14.06,11.018,26.020,24.027,31]hentriaconta-1,3,5(14),6,8,10,12,15,17(31),18(26),19,22,24,27,29-pentadecaene (PubChem CID 139338752) has the molecular formula C31H18S and a molecular weight of 422.55 g/mol. Its IUPAC name is 23-methyl-21-thiaoctacyclo[15.13.1.02,15.05,14.06,11.018,26.020,24.027,31]hentriaconta-1,3,5(14),6,8,10,12,15,17(31),18(26),19,22,24,27,29-pentadecaene.

Molecular Properties

Compound Name23-methyl-21-thiaoctacyclo[15.13.1.02,15.05,14.06,11.018,26.020,24.027,31]hentriaconta-1,3,5(14),6,8,10,12,15,17(31),18(26),19,22,24,27,29-pentadecaene
PubChem CID139338752
Molecular FormulaC31H18S
Molecular Weight422.55 g/mol
Exact Mass422.11
IUPAC Name23-methyl-21-thiaoctacyclo[15.13.1.02,15.05,14.06,11.018,26.020,24.027,31]hentriaconta-1,3,5(14),6,8,10,12,15,17(31),18(26),19,22,24,27,29-pentadecaene
SMILESCc1csc2cc3c(cc12)-c1cccc2c1c-3cc1c2ccc2c3ccccc3ccc21
InChIInChI=1S/C31H18S/c1-17-16-32-30-15-28-27(13-25(17)30)24-8-4-7-23-22-12-11-20-19-6-3-2-5-18(19)9-10-21(20)26(22)14-29(28)31(23)24/h2-16H,1H3
InChIKeyGCJBIGSJTZYGML-UHFFFAOYSA-N
XLogP9.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 23-methyl-21-thiaoctacyclo[15.13.1.02,15.05,14.06,11.018,26.020,24.027,31]hentriaconta-1,3,5(14),6,8,10,12,15,17(31),18(26),19,22,24,27,29-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23-methyl-21-thiaoctacyclo[15.13.1.02,15.05,14.06,11.018,26.020,24.027,31]hentriaconta-1,3,5(14),6,8,10,12,15,17(31),18(26),19,22,24,27,29-pentadecaene?
The IUPAC name of 23-methyl-21-thiaoctacyclo[15.13.1.02,15.05,14.06,11.018,26.020,24.027,31]hentriaconta-1,3,5(14),6,8,10,12,15,17(31),18(26),19,22,24,27,29-pentadecaene (CID 139338752) is 23-methyl-21-thiaoctacyclo[15.13.1.02,15.05,14.06,11.018,26.020,24.027,31]hentriaconta-1,3,5(14),6,8,10,12,15,17(31),18(26),19,22,24,27,29-pentadecaene.
What is the SMILES notation for 23-methyl-21-thiaoctacyclo[15.13.1.02,15.05,14.06,11.018,26.020,24.027,31]hentriaconta-1,3,5(14),6,8,10,12,15,17(31),18(26),19,22,24,27,29-pentadecaene?
The canonical SMILES for 23-methyl-21-thiaoctacyclo[15.13.1.02,15.05,14.06,11.018,26.020,24.027,31]hentriaconta-1,3,5(14),6,8,10,12,15,17(31),18(26),19,22,24,27,29-pentadecaene is Cc1csc2cc3c(cc12)-c1cccc2c1c-3cc1c2ccc2c3ccccc3ccc21.
What is the InChIKey of 23-methyl-21-thiaoctacyclo[15.13.1.02,15.05,14.06,11.018,26.020,24.027,31]hentriaconta-1,3,5(14),6,8,10,12,15,17(31),18(26),19,22,24,27,29-pentadecaene?
The InChIKey is GCJBIGSJTZYGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18S/c1-17-16-32-30-15-28-27(13-25(17)30)24-8-4-7-23-22-12-11-20-19-6-3-2-5-18(19)9-10-21(20)26(22)14-29(28)31(23)24/h2-16H,1H3.
What are the key properties of 23-methyl-21-thiaoctacyclo[15.13.1.02,15.05,14.06,11.018,26.020,24.027,31]hentriaconta-1,3,5(14),6,8,10,12,15,17(31),18(26),19,22,24,27,29-pentadecaene?
23-methyl-21-thiaoctacyclo[15.13.1.02,15.05,14.06,11.018,26.020,24.027,31]hentriaconta-1,3,5(14),6,8,10,12,15,17(31),18(26),19,22,24,27,29-pentadecaene has a molecular weight of 422.55 g/mol, XLogP of 9.47, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 23-methyl-21-thiaoctacyclo[15.13.1.02,15.05,14.06,11.018,26.020,24.027,31]hentriaconta-1,3,5(14),6,8,10,12,15,17(31),18(26),19,22,24,27,29-pentadecaene is sourced from PubChem (CID 139338752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).