trimethyl-[2-(16-methyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl)ethynyl]-λ4-sulfane

C24H20S3 — CID 145017988

IUPACtrimethyl-[2-(16-methyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl)ethynyl]-λ4-sulfane
SMILESCc1ccc2sc3cc4c(cc3c2c1)sc1ccc(C#CS(C)(C)C)cc14
InChIInChI=1S/C24H20S3/c1-15-5-7-21-17(11-15)19-13-24-20(14-23(19)25-21)18-12-16(6-8-22(18)26-24)9-10-27(2,3)4/h5-8,11-14H,1-4H3
InChIKeyQRQABLVKDRPEGN-UHFFFAOYSA-N
MW404.63 g/mol
LogP7.73
Rot. Bonds

About trimethyl-[2-(16-methyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl)ethynyl]-λ4-sulfane

trimethyl-[2-(16-methyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl)ethynyl]-λ4-sulfane (PubChem CID 145017988) has the molecular formula C24H20S3 and a molecular weight of 404.63 g/mol. Its IUPAC name is trimethyl-[2-(16-methyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl)ethynyl]-λ4-sulfane.

Molecular Properties

Compound Nametrimethyl-[2-(16-methyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl)ethynyl]-λ4-sulfane
PubChem CID145017988
Molecular FormulaC24H20S3
Molecular Weight404.63 g/mol
Exact Mass404.07
IUPAC Nametrimethyl-[2-(16-methyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl)ethynyl]-λ4-sulfane
SMILESCc1ccc2sc3cc4c(cc3c2c1)sc1ccc(C#CS(C)(C)C)cc14
InChIInChI=1S/C24H20S3/c1-15-5-7-21-17(11-15)19-13-24-20(14-23(19)25-21)18-12-16(6-8-22(18)26-24)9-10-27(2,3)4/h5-8,11-14H,1-4H3
InChIKeyQRQABLVKDRPEGN-UHFFFAOYSA-N
XLogP7.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.63
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze trimethyl-[2-(16-methyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl)ethynyl]-λ4-sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-(16-methyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl)ethynyl]-λ4-sulfane?
The IUPAC name of trimethyl-[2-(16-methyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl)ethynyl]-λ4-sulfane (CID 145017988) is trimethyl-[2-(16-methyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl)ethynyl]-λ4-sulfane.
What is the SMILES notation for trimethyl-[2-(16-methyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl)ethynyl]-λ4-sulfane?
The canonical SMILES for trimethyl-[2-(16-methyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl)ethynyl]-λ4-sulfane is Cc1ccc2sc3cc4c(cc3c2c1)sc1ccc(C#CS(C)(C)C)cc14.
What is the InChIKey of trimethyl-[2-(16-methyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl)ethynyl]-λ4-sulfane?
The InChIKey is QRQABLVKDRPEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20S3/c1-15-5-7-21-17(11-15)19-13-24-20(14-23(19)25-21)18-12-16(6-8-22(18)26-24)9-10-27(2,3)4/h5-8,11-14H,1-4H3.
What are the key properties of trimethyl-[2-(16-methyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl)ethynyl]-λ4-sulfane?
trimethyl-[2-(16-methyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl)ethynyl]-λ4-sulfane has a molecular weight of 404.63 g/mol, XLogP of 7.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-(16-methyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl)ethynyl]-λ4-sulfane is sourced from PubChem (CID 145017988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).