[1,1-bis(methylsulfanyl)-4-[2-(oxiran-2-yl)phenyl]butyl]-trimethylsilane

C17H28OS2Si — CID 101492968

IUPAC[1,1-bis(methylsulfanyl)-4-[2-(oxiran-2-yl)phenyl]butyl]-trimethylsilane
SMILESCSC(CCCc1ccccc1C1CO1)(SC)[Si](C)(C)C
InChIInChI=1S/C17H28OS2Si/c1-19-17(20-2,21(3,4)5)12-8-10-14-9-6-7-11-15(14)16-13-18-16/h6-7,9,11,16H,8,10,12-13H2,1-5H3
InChIKeyLLSKTGDSGCTZGG-UHFFFAOYSA-N
MW340.63 g/mol
LogP5.38
Rot. Bonds8

About [1,1-bis(methylsulfanyl)-4-[2-(oxiran-2-yl)phenyl]butyl]-trimethylsilane

[1,1-bis(methylsulfanyl)-4-[2-(oxiran-2-yl)phenyl]butyl]-trimethylsilane (PubChem CID 101492968) has the molecular formula C17H28OS2Si and a molecular weight of 340.63 g/mol. Its IUPAC name is [1,1-bis(methylsulfanyl)-4-[2-(oxiran-2-yl)phenyl]butyl]-trimethylsilane.

Molecular Properties

Compound Name[1,1-bis(methylsulfanyl)-4-[2-(oxiran-2-yl)phenyl]butyl]-trimethylsilane
PubChem CID101492968
Molecular FormulaC17H28OS2Si
Molecular Weight340.63 g/mol
Exact Mass340.14
IUPAC Name[1,1-bis(methylsulfanyl)-4-[2-(oxiran-2-yl)phenyl]butyl]-trimethylsilane
SMILESCSC(CCCc1ccccc1C1CO1)(SC)[Si](C)(C)C
InChIInChI=1S/C17H28OS2Si/c1-19-17(20-2,21(3,4)5)12-8-10-14-9-6-7-11-15(14)16-13-18-16/h6-7,9,11,16H,8,10,12-13H2,1-5H3
InChIKeyLLSKTGDSGCTZGG-UHFFFAOYSA-N
XLogP5.38
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.63
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,1-bis(methylsulfanyl)-4-[2-(oxiran-2-yl)phenyl]butyl]-trimethylsilane?
The IUPAC name of [1,1-bis(methylsulfanyl)-4-[2-(oxiran-2-yl)phenyl]butyl]-trimethylsilane (CID 101492968) is [1,1-bis(methylsulfanyl)-4-[2-(oxiran-2-yl)phenyl]butyl]-trimethylsilane.
What is the SMILES notation for [1,1-bis(methylsulfanyl)-4-[2-(oxiran-2-yl)phenyl]butyl]-trimethylsilane?
The canonical SMILES for [1,1-bis(methylsulfanyl)-4-[2-(oxiran-2-yl)phenyl]butyl]-trimethylsilane is CSC(CCCc1ccccc1C1CO1)(SC)[Si](C)(C)C.
What is the InChIKey of [1,1-bis(methylsulfanyl)-4-[2-(oxiran-2-yl)phenyl]butyl]-trimethylsilane?
The InChIKey is LLSKTGDSGCTZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28OS2Si/c1-19-17(20-2,21(3,4)5)12-8-10-14-9-6-7-11-15(14)16-13-18-16/h6-7,9,11,16H,8,10,12-13H2,1-5H3.
What are the key properties of [1,1-bis(methylsulfanyl)-4-[2-(oxiran-2-yl)phenyl]butyl]-trimethylsilane?
[1,1-bis(methylsulfanyl)-4-[2-(oxiran-2-yl)phenyl]butyl]-trimethylsilane has a molecular weight of 340.63 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-bis(methylsulfanyl)-4-[2-(oxiran-2-yl)phenyl]butyl]-trimethylsilane is sourced from PubChem (CID 101492968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).