4-[2-(3-methylphenyl)ethynyl]benzenethiol;trimethyl-[2-[4-[2-(3-methylphenyl)ethynyl]phenyl]sulfanylethyl]silane

C35H36S2Si — CID 162045523

IUPAC4-[2-(3-methylphenyl)ethynyl]benzenethiol;trimethyl-[2-[4-[2-(3-methylphenyl)ethynyl]phenyl]sulfanylethyl]silane
SMILESCc1cccc(C#Cc2ccc(S)cc2)c1.Cc1cccc(C#Cc2ccc(SCC[Si](C)(C)C)cc2)c1
InChIInChI=1S/C20H24SSi.C15H12S/c1-17-6-5-7-19(16-17)9-8-18-10-12-20(13-11-18)21-14-15-22(2,3)4;1-12-3-2-4-14(11-12)6-5-13-7-9-15(16)10-8-13/h5-7,10-13,16H,14-15H2,1-4H3;2-4,7-11,16H,1H3
InChIKeyYXVHTPZVCQGCEX-UHFFFAOYSA-N
MW548.89 g/mol
LogP9.51
Rot. Bonds4

About 4-[2-(3-methylphenyl)ethynyl]benzenethiol;trimethyl-[2-[4-[2-(3-methylphenyl)ethynyl]phenyl]sulfanylethyl]silane

4-[2-(3-methylphenyl)ethynyl]benzenethiol;trimethyl-[2-[4-[2-(3-methylphenyl)ethynyl]phenyl]sulfanylethyl]silane (PubChem CID 162045523) has the molecular formula C35H36S2Si and a molecular weight of 548.89 g/mol. Its IUPAC name is 4-[2-(3-methylphenyl)ethynyl]benzenethiol;trimethyl-[2-[4-[2-(3-methylphenyl)ethynyl]phenyl]sulfanylethyl]silane.

Molecular Properties

Compound Name4-[2-(3-methylphenyl)ethynyl]benzenethiol;trimethyl-[2-[4-[2-(3-methylphenyl)ethynyl]phenyl]sulfanylethyl]silane
PubChem CID162045523
Molecular FormulaC35H36S2Si
Molecular Weight548.89 g/mol
Exact Mass548.20
IUPAC Name4-[2-(3-methylphenyl)ethynyl]benzenethiol;trimethyl-[2-[4-[2-(3-methylphenyl)ethynyl]phenyl]sulfanylethyl]silane
SMILESCc1cccc(C#Cc2ccc(S)cc2)c1.Cc1cccc(C#Cc2ccc(SCC[Si](C)(C)C)cc2)c1
InChIInChI=1S/C20H24SSi.C15H12S/c1-17-6-5-7-19(16-17)9-8-18-10-12-20(13-11-18)21-14-15-22(2,3)4;1-12-3-2-4-14(11-12)6-5-13-7-9-15(16)10-8-13/h5-7,10-13,16H,14-15H2,1-4H3;2-4,7-11,16H,1H3
InChIKeyYXVHTPZVCQGCEX-UHFFFAOYSA-N
XLogP9.51
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.89
LogP ≤ 59.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methylphenyl)ethynyl]benzenethiol;trimethyl-[2-[4-[2-(3-methylphenyl)ethynyl]phenyl]sulfanylethyl]silane?
The IUPAC name of 4-[2-(3-methylphenyl)ethynyl]benzenethiol;trimethyl-[2-[4-[2-(3-methylphenyl)ethynyl]phenyl]sulfanylethyl]silane (CID 162045523) is 4-[2-(3-methylphenyl)ethynyl]benzenethiol;trimethyl-[2-[4-[2-(3-methylphenyl)ethynyl]phenyl]sulfanylethyl]silane.
What is the SMILES notation for 4-[2-(3-methylphenyl)ethynyl]benzenethiol;trimethyl-[2-[4-[2-(3-methylphenyl)ethynyl]phenyl]sulfanylethyl]silane?
The canonical SMILES for 4-[2-(3-methylphenyl)ethynyl]benzenethiol;trimethyl-[2-[4-[2-(3-methylphenyl)ethynyl]phenyl]sulfanylethyl]silane is Cc1cccc(C#Cc2ccc(S)cc2)c1.Cc1cccc(C#Cc2ccc(SCC[Si](C)(C)C)cc2)c1.
What is the InChIKey of 4-[2-(3-methylphenyl)ethynyl]benzenethiol;trimethyl-[2-[4-[2-(3-methylphenyl)ethynyl]phenyl]sulfanylethyl]silane?
The InChIKey is YXVHTPZVCQGCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24SSi.C15H12S/c1-17-6-5-7-19(16-17)9-8-18-10-12-20(13-11-18)21-14-15-22(2,3)4;1-12-3-2-4-14(11-12)6-5-13-7-9-15(16)10-8-13/h5-7,10-13,16H,14-15H2,1-4H3;2-4,7-11,16H,1H3.
What are the key properties of 4-[2-(3-methylphenyl)ethynyl]benzenethiol;trimethyl-[2-[4-[2-(3-methylphenyl)ethynyl]phenyl]sulfanylethyl]silane?
4-[2-(3-methylphenyl)ethynyl]benzenethiol;trimethyl-[2-[4-[2-(3-methylphenyl)ethynyl]phenyl]sulfanylethyl]silane has a molecular weight of 548.89 g/mol, XLogP of 9.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methylphenyl)ethynyl]benzenethiol;trimethyl-[2-[4-[2-(3-methylphenyl)ethynyl]phenyl]sulfanylethyl]silane is sourced from PubChem (CID 162045523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).