(4R,5R)-5-(phenylsulfanylmethyl)-4-prop-2-ynyl-2-trimethylsilylcyclohex-2-en-1-one

C19H24OSSi — CID 11961875

IUPAC(4R,5R)-5-(phenylsulfanylmethyl)-4-prop-2-ynyl-2-trimethylsilylcyclohex-2-en-1-one
SMILESC#CC[C@@H]1C=C([Si](C)(C)C)C(=O)C[C@H]1CSc1ccccc1
InChIInChI=1S/C19H24OSSi/c1-5-9-15-13-19(22(2,3)4)18(20)12-16(15)14-21-17-10-7-6-8-11-17/h1,6-8,10-11,13,15-16H,9,12,14H2,2-4H3/t15-,16+/m1/s1
InChIKeyBZOOCEXIRKNOPD-CVEARBPZSA-N
MW328.55 g/mol
LogP4.81
Rot. Bonds5

About (4R,5R)-5-(phenylsulfanylmethyl)-4-prop-2-ynyl-2-trimethylsilylcyclohex-2-en-1-one

(4R,5R)-5-(phenylsulfanylmethyl)-4-prop-2-ynyl-2-trimethylsilylcyclohex-2-en-1-one (PubChem CID 11961875) has the molecular formula C19H24OSSi and a molecular weight of 328.55 g/mol. Its IUPAC name is (4R,5R)-5-(phenylsulfanylmethyl)-4-prop-2-ynyl-2-trimethylsilylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,5R)-5-(phenylsulfanylmethyl)-4-prop-2-ynyl-2-trimethylsilylcyclohex-2-en-1-one
PubChem CID11961875
Molecular FormulaC19H24OSSi
Molecular Weight328.55 g/mol
Exact Mass328.13
IUPAC Name(4R,5R)-5-(phenylsulfanylmethyl)-4-prop-2-ynyl-2-trimethylsilylcyclohex-2-en-1-one
SMILESC#CC[C@@H]1C=C([Si](C)(C)C)C(=O)C[C@H]1CSc1ccccc1
InChIInChI=1S/C19H24OSSi/c1-5-9-15-13-19(22(2,3)4)18(20)12-16(15)14-21-17-10-7-6-8-11-17/h1,6-8,10-11,13,15-16H,9,12,14H2,2-4H3/t15-,16+/m1/s1
InChIKeyBZOOCEXIRKNOPD-CVEARBPZSA-N
XLogP4.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.55
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4R,5R)-5-(phenylsulfanylmethyl)-4-prop-2-ynyl-2-trimethylsilylcyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Methyl-1-phenyl-2-[phenylsulfanyl(trimethylsilyl)methyl]butan-1-one
CID 135049538
(4R,5S)-3,4-dimethyl-5-phenylsulfanyl-2-tri(propan-2-yl)silylcyclopent-2-en-1-one
CID 11595920
trans-(3S,5S)-3-(4-methylphenyl)sulfanyl-5-trimethylsilylcyclohexan-1-one
CID 14001318
trans-(3R,5R)-3-(4-methylphenyl)sulfanyl-5-trimethylsilylcyclohexan-1-one
CID 14001321
(5R,6S)-2,5,6-trimethyl-6-((phenylthio)methyl)cyclohex-2-en-1-one
CID 133083314
(4R,5R)-3,4,5-trimethyl-5-phenylsulfanyl-2-tri(propan-2-yl)silylcyclopent-2-en-1-one
CID 134919124
(4R,5R)-3,4-dimethyl-5-phenylsulfanyl-2-tri(propan-2-yl)silylcyclopent-2-en-1-one
CID 134919226
(4R,5S)-3,4,5-trimethyl-5-phenylsulfanyl-2-tri(propan-2-yl)silylcyclopent-2-en-1-one
CID 134919362
2-[Phenylsulfanyl(trimethylsilyl)methyl]cyclohexan-1-one
CID 12868969
(5R)-2-methyl-5-(1-phenylsulfanylpropan-2-yl)cyclohex-2-en-1-one
CID 12047696
3-ethynyl-2,2-dimethyl-6-trimethylsilyl-3H-thiochromen-4-one
CID 87204849
(5R)-2-methyl-5-(1-phenylsulfanylpentan-2-yl)cyclohex-2-en-1-one
CID 89516627

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-(phenylsulfanylmethyl)-4-prop-2-ynyl-2-trimethylsilylcyclohex-2-en-1-one?
The IUPAC name of (4R,5R)-5-(phenylsulfanylmethyl)-4-prop-2-ynyl-2-trimethylsilylcyclohex-2-en-1-one (CID 11961875) is (4R,5R)-5-(phenylsulfanylmethyl)-4-prop-2-ynyl-2-trimethylsilylcyclohex-2-en-1-one.
What is the SMILES notation for (4R,5R)-5-(phenylsulfanylmethyl)-4-prop-2-ynyl-2-trimethylsilylcyclohex-2-en-1-one?
The canonical SMILES for (4R,5R)-5-(phenylsulfanylmethyl)-4-prop-2-ynyl-2-trimethylsilylcyclohex-2-en-1-one is C#CC[C@@H]1C=C([Si](C)(C)C)C(=O)C[C@H]1CSc1ccccc1.
What is the InChIKey of (4R,5R)-5-(phenylsulfanylmethyl)-4-prop-2-ynyl-2-trimethylsilylcyclohex-2-en-1-one?
The InChIKey is BZOOCEXIRKNOPD-CVEARBPZSA-N. The full InChI is InChI=1S/C19H24OSSi/c1-5-9-15-13-19(22(2,3)4)18(20)12-16(15)14-21-17-10-7-6-8-11-17/h1,6-8,10-11,13,15-16H,9,12,14H2,2-4H3/t15-,16+/m1/s1.
What are the key properties of (4R,5R)-5-(phenylsulfanylmethyl)-4-prop-2-ynyl-2-trimethylsilylcyclohex-2-en-1-one?
(4R,5R)-5-(phenylsulfanylmethyl)-4-prop-2-ynyl-2-trimethylsilylcyclohex-2-en-1-one has a molecular weight of 328.55 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-(phenylsulfanylmethyl)-4-prop-2-ynyl-2-trimethylsilylcyclohex-2-en-1-one is sourced from PubChem (CID 11961875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).