10,11-dimethyl-4,8,13,17-tetrathiapentacyclo[10.6.0.02,9.03,7.014,18]octadeca-1(12),2(9),3(7),5,10,14(18),15-heptaene

C16H10S4 — CID 58463273

IUPAC10,11-dimethyl-4,8,13,17-tetrathiapentacyclo[10.6.0.02,9.03,7.014,18]octadeca-1(12),2(9),3(7),5,10,14(18),15-heptaene
SMILESCc1c(C)c2sc3ccsc3c2c2c1sc1ccsc12
InChIInChI=1S/C16H10S4/c1-7-8(2)14-12(16-10(20-14)4-6-18-16)11-13(7)19-9-3-5-17-15(9)11/h3-6H,1-2H3
InChIKeyJSTKHRHVQGHAOZ-UHFFFAOYSA-N
MW330.52 g/mol
LogP7.16
Rot. Bonds

About 10,11-dimethyl-4,8,13,17-tetrathiapentacyclo[10.6.0.02,9.03,7.014,18]octadeca-1(12),2(9),3(7),5,10,14(18),15-heptaene

10,11-dimethyl-4,8,13,17-tetrathiapentacyclo[10.6.0.02,9.03,7.014,18]octadeca-1(12),2(9),3(7),5,10,14(18),15-heptaene (PubChem CID 58463273) has the molecular formula C16H10S4 and a molecular weight of 330.52 g/mol. Its IUPAC name is 10,11-dimethyl-4,8,13,17-tetrathiapentacyclo[10.6.0.02,9.03,7.014,18]octadeca-1(12),2(9),3(7),5,10,14(18),15-heptaene.

Molecular Properties

Compound Name10,11-dimethyl-4,8,13,17-tetrathiapentacyclo[10.6.0.02,9.03,7.014,18]octadeca-1(12),2(9),3(7),5,10,14(18),15-heptaene
PubChem CID58463273
Molecular FormulaC16H10S4
Molecular Weight330.52 g/mol
Exact Mass329.97
IUPAC Name10,11-dimethyl-4,8,13,17-tetrathiapentacyclo[10.6.0.02,9.03,7.014,18]octadeca-1(12),2(9),3(7),5,10,14(18),15-heptaene
SMILESCc1c(C)c2sc3ccsc3c2c2c1sc1ccsc12
InChIInChI=1S/C16H10S4/c1-7-8(2)14-12(16-10(20-14)4-6-18-16)11-13(7)19-9-3-5-17-15(9)11/h3-6H,1-2H3
InChIKeyJSTKHRHVQGHAOZ-UHFFFAOYSA-N
XLogP7.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.52
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 10,11-dimethyl-4,8,13,17-tetrathiapentacyclo[10.6.0.02,9.03,7.014,18]octadeca-1(12),2(9),3(7),5,10,14(18),15-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,11-dimethyl-4,8,13,17-tetrathiapentacyclo[10.6.0.02,9.03,7.014,18]octadeca-1(12),2(9),3(7),5,10,14(18),15-heptaene?
The IUPAC name of 10,11-dimethyl-4,8,13,17-tetrathiapentacyclo[10.6.0.02,9.03,7.014,18]octadeca-1(12),2(9),3(7),5,10,14(18),15-heptaene (CID 58463273) is 10,11-dimethyl-4,8,13,17-tetrathiapentacyclo[10.6.0.02,9.03,7.014,18]octadeca-1(12),2(9),3(7),5,10,14(18),15-heptaene.
What is the SMILES notation for 10,11-dimethyl-4,8,13,17-tetrathiapentacyclo[10.6.0.02,9.03,7.014,18]octadeca-1(12),2(9),3(7),5,10,14(18),15-heptaene?
The canonical SMILES for 10,11-dimethyl-4,8,13,17-tetrathiapentacyclo[10.6.0.02,9.03,7.014,18]octadeca-1(12),2(9),3(7),5,10,14(18),15-heptaene is Cc1c(C)c2sc3ccsc3c2c2c1sc1ccsc12.
What is the InChIKey of 10,11-dimethyl-4,8,13,17-tetrathiapentacyclo[10.6.0.02,9.03,7.014,18]octadeca-1(12),2(9),3(7),5,10,14(18),15-heptaene?
The InChIKey is JSTKHRHVQGHAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10S4/c1-7-8(2)14-12(16-10(20-14)4-6-18-16)11-13(7)19-9-3-5-17-15(9)11/h3-6H,1-2H3.
What are the key properties of 10,11-dimethyl-4,8,13,17-tetrathiapentacyclo[10.6.0.02,9.03,7.014,18]octadeca-1(12),2(9),3(7),5,10,14(18),15-heptaene?
10,11-dimethyl-4,8,13,17-tetrathiapentacyclo[10.6.0.02,9.03,7.014,18]octadeca-1(12),2(9),3(7),5,10,14(18),15-heptaene has a molecular weight of 330.52 g/mol, XLogP of 7.16, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,11-dimethyl-4,8,13,17-tetrathiapentacyclo[10.6.0.02,9.03,7.014,18]octadeca-1(12),2(9),3(7),5,10,14(18),15-heptaene is sourced from PubChem (CID 58463273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).