(10-fluoro-4,4,5-trimethyl-3,18-dioxa-6-phospha-2-boratetracyclo[7.7.1.12,5.013,17]octadeca-1(17),9,11,13,15-pentaen-7-yn-6-yl)sulfanylthallium;sulfane

C17H16BFO2PS2Tl — CID 156645774

IUPAC(10-fluoro-4,4,5-trimethyl-3,18-dioxa-6-phospha-2-boratetracyclo[7.7.1.12,5.013,17]octadeca-1(17),9,11,13,15-pentaen-7-yn-6-yl)sulfanylthallium;sulfane
SMILESCC1(C)OB2OC1(C)P(S[Tl])C#Cc1c(F)ccc3cccc2c13.S
InChIInChI=1S/C17H14BFO2PS.H2S.Tl/c1-16(2)17(3)21-18(20-16)13-6-4-5-11-7-8-14(19)12(15(11)13)9-10-22(17)23;;/h4-8H,1-3H3;1H2;/q-1;;+1
InChIKeyWCIYPRZCGZKRPY-UHFFFAOYSA-N
MW581.61 g/mol
LogP3.86
Rot. Bonds1

About (10-fluoro-4,4,5-trimethyl-3,18-dioxa-6-phospha-2-boratetracyclo[7.7.1.12,5.013,17]octadeca-1(17),9,11,13,15-pentaen-7-yn-6-yl)sulfanylthallium;sulfane

(10-fluoro-4,4,5-trimethyl-3,18-dioxa-6-phospha-2-boratetracyclo[7.7.1.12,5.013,17]octadeca-1(17),9,11,13,15-pentaen-7-yn-6-yl)sulfanylthallium;sulfane (PubChem CID 156645774) has the molecular formula C17H16BFO2PS2Tl and a molecular weight of 581.61 g/mol. Its IUPAC name is (10-fluoro-4,4,5-trimethyl-3,18-dioxa-6-phospha-2-boratetracyclo[7.7.1.12,5.013,17]octadeca-1(17),9,11,13,15-pentaen-7-yn-6-yl)sulfanylthallium;sulfane.

Molecular Properties

Compound Name(10-fluoro-4,4,5-trimethyl-3,18-dioxa-6-phospha-2-boratetracyclo[7.7.1.12,5.013,17]octadeca-1(17),9,11,13,15-pentaen-7-yn-6-yl)sulfanylthallium;sulfane
PubChem CID156645774
Molecular FormulaC17H16BFO2PS2Tl
Molecular Weight581.61 g/mol
Exact Mass582.02
IUPAC Name(10-fluoro-4,4,5-trimethyl-3,18-dioxa-6-phospha-2-boratetracyclo[7.7.1.12,5.013,17]octadeca-1(17),9,11,13,15-pentaen-7-yn-6-yl)sulfanylthallium;sulfane
SMILESCC1(C)OB2OC1(C)P(S[Tl])C#Cc1c(F)ccc3cccc2c13.S
InChIInChI=1S/C17H14BFO2PS.H2S.Tl/c1-16(2)17(3)21-18(20-16)13-6-4-5-11-7-8-14(19)12(15(11)13)9-10-22(17)23;;/h4-8H,1-3H3;1H2;/q-1;;+1
InChIKeyWCIYPRZCGZKRPY-UHFFFAOYSA-N
XLogP3.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.61
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (10-fluoro-4,4,5-trimethyl-3,18-dioxa-6-phospha-2-boratetracyclo[7.7.1.12,5.013,17]octadeca-1(17),9,11,13,15-pentaen-7-yn-6-yl)sulfanylthallium;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10-fluoro-4,4,5-trimethyl-3,18-dioxa-6-phospha-2-boratetracyclo[7.7.1.12,5.013,17]octadeca-1(17),9,11,13,15-pentaen-7-yn-6-yl)sulfanylthallium;sulfane?
The IUPAC name of (10-fluoro-4,4,5-trimethyl-3,18-dioxa-6-phospha-2-boratetracyclo[7.7.1.12,5.013,17]octadeca-1(17),9,11,13,15-pentaen-7-yn-6-yl)sulfanylthallium;sulfane (CID 156645774) is (10-fluoro-4,4,5-trimethyl-3,18-dioxa-6-phospha-2-boratetracyclo[7.7.1.12,5.013,17]octadeca-1(17),9,11,13,15-pentaen-7-yn-6-yl)sulfanylthallium;sulfane.
What is the SMILES notation for (10-fluoro-4,4,5-trimethyl-3,18-dioxa-6-phospha-2-boratetracyclo[7.7.1.12,5.013,17]octadeca-1(17),9,11,13,15-pentaen-7-yn-6-yl)sulfanylthallium;sulfane?
The canonical SMILES for (10-fluoro-4,4,5-trimethyl-3,18-dioxa-6-phospha-2-boratetracyclo[7.7.1.12,5.013,17]octadeca-1(17),9,11,13,15-pentaen-7-yn-6-yl)sulfanylthallium;sulfane is CC1(C)OB2OC1(C)P(S[Tl])C#Cc1c(F)ccc3cccc2c13.S.
What is the InChIKey of (10-fluoro-4,4,5-trimethyl-3,18-dioxa-6-phospha-2-boratetracyclo[7.7.1.12,5.013,17]octadeca-1(17),9,11,13,15-pentaen-7-yn-6-yl)sulfanylthallium;sulfane?
The InChIKey is WCIYPRZCGZKRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BFO2PS.H2S.Tl/c1-16(2)17(3)21-18(20-16)13-6-4-5-11-7-8-14(19)12(15(11)13)9-10-22(17)23;;/h4-8H,1-3H3;1H2;/q-1;;+1.
What are the key properties of (10-fluoro-4,4,5-trimethyl-3,18-dioxa-6-phospha-2-boratetracyclo[7.7.1.12,5.013,17]octadeca-1(17),9,11,13,15-pentaen-7-yn-6-yl)sulfanylthallium;sulfane?
(10-fluoro-4,4,5-trimethyl-3,18-dioxa-6-phospha-2-boratetracyclo[7.7.1.12,5.013,17]octadeca-1(17),9,11,13,15-pentaen-7-yn-6-yl)sulfanylthallium;sulfane has a molecular weight of 581.61 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10-fluoro-4,4,5-trimethyl-3,18-dioxa-6-phospha-2-boratetracyclo[7.7.1.12,5.013,17]octadeca-1(17),9,11,13,15-pentaen-7-yn-6-yl)sulfanylthallium;sulfane is sourced from PubChem (CID 156645774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).