2-[chloro-(2-cyclopentylideneethyl)-methyl-λ4-sulfanyl]-1-phenyl-2-trimethylsilylethanone

C19H29ClOSSi — CID 134871743

IUPAC2-[chloro-(2-cyclopentylideneethyl)-methyl-λ4-sulfanyl]-1-phenyl-2-trimethylsilylethanone
SMILESC[Si](C)(C)C(C(=O)c1ccccc1)S(C)(Cl)CC=C1CCCC1
InChIInChI=1S/C19H29ClOSSi/c1-22(20,15-14-16-10-8-9-11-16)19(23(2,3)4)18(21)17-12-6-5-7-13-17/h5-7,12-14,19H,8-11,15H2,1-4H3
InChIKeyXGUBABTYRDEZIV-UHFFFAOYSA-N
MW369.05 g/mol
LogP6.20
Rot. Bonds6

About 2-[chloro-(2-cyclopentylideneethyl)-methyl-λ4-sulfanyl]-1-phenyl-2-trimethylsilylethanone

2-[chloro-(2-cyclopentylideneethyl)-methyl-λ4-sulfanyl]-1-phenyl-2-trimethylsilylethanone (PubChem CID 134871743) has the molecular formula C19H29ClOSSi and a molecular weight of 369.05 g/mol. Its IUPAC name is 2-[chloro-(2-cyclopentylideneethyl)-methyl-λ4-sulfanyl]-1-phenyl-2-trimethylsilylethanone.

Molecular Properties

Compound Name2-[chloro-(2-cyclopentylideneethyl)-methyl-λ4-sulfanyl]-1-phenyl-2-trimethylsilylethanone
PubChem CID134871743
Molecular FormulaC19H29ClOSSi
Molecular Weight369.05 g/mol
Exact Mass368.14
IUPAC Name2-[chloro-(2-cyclopentylideneethyl)-methyl-λ4-sulfanyl]-1-phenyl-2-trimethylsilylethanone
SMILESC[Si](C)(C)C(C(=O)c1ccccc1)S(C)(Cl)CC=C1CCCC1
InChIInChI=1S/C19H29ClOSSi/c1-22(20,15-14-16-10-8-9-11-16)19(23(2,3)4)18(21)17-12-6-5-7-13-17/h5-7,12-14,19H,8-11,15H2,1-4H3
InChIKeyXGUBABTYRDEZIV-UHFFFAOYSA-N
XLogP6.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.05
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(2-cyclopentylideneethyl)-methyl-λ4-sulfanyl]-1-phenyl-2-trimethylsilylethanone?
The IUPAC name of 2-[chloro-(2-cyclopentylideneethyl)-methyl-λ4-sulfanyl]-1-phenyl-2-trimethylsilylethanone (CID 134871743) is 2-[chloro-(2-cyclopentylideneethyl)-methyl-λ4-sulfanyl]-1-phenyl-2-trimethylsilylethanone.
What is the SMILES notation for 2-[chloro-(2-cyclopentylideneethyl)-methyl-λ4-sulfanyl]-1-phenyl-2-trimethylsilylethanone?
The canonical SMILES for 2-[chloro-(2-cyclopentylideneethyl)-methyl-λ4-sulfanyl]-1-phenyl-2-trimethylsilylethanone is C[Si](C)(C)C(C(=O)c1ccccc1)S(C)(Cl)CC=C1CCCC1.
What is the InChIKey of 2-[chloro-(2-cyclopentylideneethyl)-methyl-λ4-sulfanyl]-1-phenyl-2-trimethylsilylethanone?
The InChIKey is XGUBABTYRDEZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClOSSi/c1-22(20,15-14-16-10-8-9-11-16)19(23(2,3)4)18(21)17-12-6-5-7-13-17/h5-7,12-14,19H,8-11,15H2,1-4H3.
What are the key properties of 2-[chloro-(2-cyclopentylideneethyl)-methyl-λ4-sulfanyl]-1-phenyl-2-trimethylsilylethanone?
2-[chloro-(2-cyclopentylideneethyl)-methyl-λ4-sulfanyl]-1-phenyl-2-trimethylsilylethanone has a molecular weight of 369.05 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(2-cyclopentylideneethyl)-methyl-λ4-sulfanyl]-1-phenyl-2-trimethylsilylethanone is sourced from PubChem (CID 134871743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).