10,15-dimethyl-12,13-dithiapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene

C22H16S2 — CID 57370960

IUPAC10,15-dimethyl-12,13-dithiapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene
SMILESCc1cc2ccccc2c2c1SSc1c(C)cc3ccccc3c1-2
InChIInChI=1S/C22H16S2/c1-13-11-15-7-3-5-9-17(15)19-20-18-10-6-4-8-16(18)12-14(2)22(20)24-23-21(13)19/h3-12H,1-2H3
InChIKeyWGRANJOPKPEKOV-UHFFFAOYSA-N
MW344.50 g/mol
LogP7.39
Rot. Bonds

About 10,15-dimethyl-12,13-dithiapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene

10,15-dimethyl-12,13-dithiapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene (PubChem CID 57370960) has the molecular formula C22H16S2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 10,15-dimethyl-12,13-dithiapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene.

Molecular Properties

Compound Name10,15-dimethyl-12,13-dithiapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene
PubChem CID57370960
Molecular FormulaC22H16S2
Molecular Weight344.50 g/mol
Exact Mass344.07
IUPAC Name10,15-dimethyl-12,13-dithiapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene
SMILESCc1cc2ccccc2c2c1SSc1c(C)cc3ccccc3c1-2
InChIInChI=1S/C22H16S2/c1-13-11-15-7-3-5-9-17(15)19-20-18-10-6-4-8-16(18)12-14(2)22(20)24-23-21(13)19/h3-12H,1-2H3
InChIKeyWGRANJOPKPEKOV-UHFFFAOYSA-N
XLogP7.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 10,15-dimethyl-12,13-dithiapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,15-dimethyl-12,13-dithiapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene?
The IUPAC name of 10,15-dimethyl-12,13-dithiapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene (CID 57370960) is 10,15-dimethyl-12,13-dithiapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene.
What is the SMILES notation for 10,15-dimethyl-12,13-dithiapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene?
The canonical SMILES for 10,15-dimethyl-12,13-dithiapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene is Cc1cc2ccccc2c2c1SSc1c(C)cc3ccccc3c1-2.
What is the InChIKey of 10,15-dimethyl-12,13-dithiapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene?
The InChIKey is WGRANJOPKPEKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16S2/c1-13-11-15-7-3-5-9-17(15)19-20-18-10-6-4-8-16(18)12-14(2)22(20)24-23-21(13)19/h3-12H,1-2H3.
What are the key properties of 10,15-dimethyl-12,13-dithiapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene?
10,15-dimethyl-12,13-dithiapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene has a molecular weight of 344.50 g/mol, XLogP of 7.39, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,15-dimethyl-12,13-dithiapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene is sourced from PubChem (CID 57370960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).