10,14-dithia-12-phosphapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene

C17H9PS2 — CID 177415127

IUPAC10,14-dithia-12-phosphapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene
SMILESc1ccc2c(c1)sc1pc3sc4ccccc4c3cc12
InChIInChI=1S/C17H9PS2/c1-3-7-14-10(5-1)12-9-13-11-6-2-4-8-15(11)20-17(13)18-16(12)19-14/h1-9H
InChIKeyWHNADDMJCIHWAM-UHFFFAOYSA-N
MW308.37 g/mol
LogP7.00
Rot. Bonds

About 10,14-dithia-12-phosphapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene

10,14-dithia-12-phosphapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene (PubChem CID 177415127) has the molecular formula C17H9PS2 and a molecular weight of 308.37 g/mol. Its IUPAC name is 10,14-dithia-12-phosphapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene.

Molecular Properties

Compound Name10,14-dithia-12-phosphapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene
PubChem CID177415127
Molecular FormulaC17H9PS2
Molecular Weight308.37 g/mol
Exact Mass307.99
IUPAC Name10,14-dithia-12-phosphapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene
SMILESc1ccc2c(c1)sc1pc3sc4ccccc4c3cc12
InChIInChI=1S/C17H9PS2/c1-3-7-14-10(5-1)12-9-13-11-6-2-4-8-15(11)20-17(13)18-16(12)19-14/h1-9H
InChIKeyWHNADDMJCIHWAM-UHFFFAOYSA-N
XLogP7.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.37
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 10,14-dithia-12-phosphapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,14-dithia-12-phosphapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The IUPAC name of 10,14-dithia-12-phosphapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene (CID 177415127) is 10,14-dithia-12-phosphapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene.
What is the SMILES notation for 10,14-dithia-12-phosphapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The canonical SMILES for 10,14-dithia-12-phosphapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene is c1ccc2c(c1)sc1pc3sc4ccccc4c3cc12.
What is the InChIKey of 10,14-dithia-12-phosphapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The InChIKey is WHNADDMJCIHWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9PS2/c1-3-7-14-10(5-1)12-9-13-11-6-2-4-8-15(11)20-17(13)18-16(12)19-14/h1-9H.
What are the key properties of 10,14-dithia-12-phosphapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene?
10,14-dithia-12-phosphapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene has a molecular weight of 308.37 g/mol, XLogP of 7.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,14-dithia-12-phosphapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene is sourced from PubChem (CID 177415127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).