2-oxa-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene

C20H12OS — CID 15643044

IUPAC2-oxa-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
SMILESc1ccc2c3c(ccc2c1)Sc1ccc2ccccc2c1O3
InChIInChI=1S/C20H12OS/c1-3-7-15-13(5-1)9-11-17-19(15)21-20-16-8-4-2-6-14(16)10-12-18(20)22-17/h1-12H
InChIKeyGMJACSSHUSXSMW-UHFFFAOYSA-N
MW300.38 g/mol
LogP6.25
Rot. Bonds

About 2-oxa-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene

2-oxa-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene (PubChem CID 15643044) has the molecular formula C20H12OS and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-oxa-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene.

Molecular Properties

Compound Name2-oxa-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
PubChem CID15643044
Molecular FormulaC20H12OS
Molecular Weight300.38 g/mol
Exact Mass300.06
IUPAC Name2-oxa-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
SMILESc1ccc2c3c(ccc2c1)Sc1ccc2ccccc2c1O3
InChIInChI=1S/C20H12OS/c1-3-7-15-13(5-1)9-11-17-19(15)21-20-16-8-4-2-6-14(16)10-12-18(20)22-17/h1-12H
InChIKeyGMJACSSHUSXSMW-UHFFFAOYSA-N
XLogP6.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.38
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-oxa-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The IUPAC name of 2-oxa-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene (CID 15643044) is 2-oxa-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene.
What is the SMILES notation for 2-oxa-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The canonical SMILES for 2-oxa-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene is c1ccc2c3c(ccc2c1)Sc1ccc2ccccc2c1O3.
What is the InChIKey of 2-oxa-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The InChIKey is GMJACSSHUSXSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12OS/c1-3-7-15-13(5-1)9-11-17-19(15)21-20-16-8-4-2-6-14(16)10-12-18(20)22-17/h1-12H.
What are the key properties of 2-oxa-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
2-oxa-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene has a molecular weight of 300.38 g/mol, XLogP of 6.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxa-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene is sourced from PubChem (CID 15643044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).