(1-tert-butylsulfanyl-2-methylcyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane

C18H28SSi — CID 22555657

IUPAC(1-tert-butylsulfanyl-2-methylcyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane
SMILESCC1=CC=CCC1(SC(C)(C)C)[Si](C)(C)C1=CCC=C1
InChIInChI=1S/C18H28SSi/c1-15-11-9-10-14-18(15,19-17(2,3)4)20(5,6)16-12-7-8-13-16/h7,9-13H,8,14H2,1-6H3
InChIKeyOEKXTCCDBIBYCG-UHFFFAOYSA-N
MW304.58 g/mol
LogP5.84
Rot. Bonds3

About (1-tert-butylsulfanyl-2-methylcyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane

(1-tert-butylsulfanyl-2-methylcyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane (PubChem CID 22555657) has the molecular formula C18H28SSi and a molecular weight of 304.58 g/mol. Its IUPAC name is (1-tert-butylsulfanyl-2-methylcyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane.

Molecular Properties

Compound Name(1-tert-butylsulfanyl-2-methylcyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane
PubChem CID22555657
Molecular FormulaC18H28SSi
Molecular Weight304.58 g/mol
Exact Mass304.17
IUPAC Name(1-tert-butylsulfanyl-2-methylcyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane
SMILESCC1=CC=CCC1(SC(C)(C)C)[Si](C)(C)C1=CCC=C1
InChIInChI=1S/C18H28SSi/c1-15-11-9-10-14-18(15,19-17(2,3)4)20(5,6)16-12-7-8-13-16/h7,9-13H,8,14H2,1-6H3
InChIKeyOEKXTCCDBIBYCG-UHFFFAOYSA-N
XLogP5.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.58
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-tert-butylsulfanyl-2-methylcyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane?
The IUPAC name of (1-tert-butylsulfanyl-2-methylcyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane (CID 22555657) is (1-tert-butylsulfanyl-2-methylcyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane.
What is the SMILES notation for (1-tert-butylsulfanyl-2-methylcyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane?
The canonical SMILES for (1-tert-butylsulfanyl-2-methylcyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane is CC1=CC=CCC1(SC(C)(C)C)[Si](C)(C)C1=CCC=C1.
What is the InChIKey of (1-tert-butylsulfanyl-2-methylcyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane?
The InChIKey is OEKXTCCDBIBYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28SSi/c1-15-11-9-10-14-18(15,19-17(2,3)4)20(5,6)16-12-7-8-13-16/h7,9-13H,8,14H2,1-6H3.
What are the key properties of (1-tert-butylsulfanyl-2-methylcyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane?
(1-tert-butylsulfanyl-2-methylcyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane has a molecular weight of 304.58 g/mol, XLogP of 5.84, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butylsulfanyl-2-methylcyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane is sourced from PubChem (CID 22555657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).