(4R,5R)-3,4-dimethyl-5-phenylsulfanyl-2-tri(propan-2-yl)silylcyclopent-2-en-1-one

C22H34OSSi — CID 134919226

IUPAC(4R,5R)-3,4-dimethyl-5-phenylsulfanyl-2-tri(propan-2-yl)silylcyclopent-2-en-1-one
SMILESCC1=C([Si](C(C)C)(C(C)C)C(C)C)C(=O)[C@H](Sc2ccccc2)[C@@H]1C
InChIInChI=1S/C22H34OSSi/c1-14(2)25(15(3)4,16(5)6)22-18(8)17(7)21(20(22)23)24-19-12-10-9-11-13-19/h9-17,21H,1-8H3/t17-,21-/m1/s1
InChIKeySEDXBRGYZSKYHD-DYESRHJHSA-N
MW374.67 g/mol
LogP6.90
Rot. Bonds6

About (4R,5R)-3,4-dimethyl-5-phenylsulfanyl-2-tri(propan-2-yl)silylcyclopent-2-en-1-one

(4R,5R)-3,4-dimethyl-5-phenylsulfanyl-2-tri(propan-2-yl)silylcyclopent-2-en-1-one (PubChem CID 134919226) has the molecular formula C22H34OSSi and a molecular weight of 374.67 g/mol. Its IUPAC name is (4R,5R)-3,4-dimethyl-5-phenylsulfanyl-2-tri(propan-2-yl)silylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4R,5R)-3,4-dimethyl-5-phenylsulfanyl-2-tri(propan-2-yl)silylcyclopent-2-en-1-one
PubChem CID134919226
Molecular FormulaC22H34OSSi
Molecular Weight374.67 g/mol
Exact Mass374.21
IUPAC Name(4R,5R)-3,4-dimethyl-5-phenylsulfanyl-2-tri(propan-2-yl)silylcyclopent-2-en-1-one
SMILESCC1=C([Si](C(C)C)(C(C)C)C(C)C)C(=O)[C@H](Sc2ccccc2)[C@@H]1C
InChIInChI=1S/C22H34OSSi/c1-14(2)25(15(3)4,16(5)6)22-18(8)17(7)21(20(22)23)24-19-12-10-9-11-13-19/h9-17,21H,1-8H3/t17-,21-/m1/s1
InChIKeySEDXBRGYZSKYHD-DYESRHJHSA-N
XLogP6.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.67
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-2-methyl-3-phenylsulfanylprop-1-enyl]cyclohexan-1-one
CID 101625790
3-Methyl-6-phenylsulfanylhexan-2-one
CID 10609090
(4R,5S)-3,4-dimethyl-5-phenylsulfanyl-2-tri(propan-2-yl)silylcyclopent-2-en-1-one
CID 11595920
(4R,5R)-5-(phenylsulfanylmethyl)-4-prop-2-ynyl-2-trimethylsilylcyclohex-2-en-1-one
CID 11961875
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
2-[(Z,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-phenylsulfanylhex-1-enyl]cyclohex-2-en-1-one
CID 15040854
trans-3-Isopropenyl-2-phenylthiocyclopentan-1-one
CID 71354398
3-Phenyl-5,5-bis(propylsulfanyl)-2-trimethylsilylcyclopent-2-en-1-one
CID 86210677
(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,5S)-3,4,5-trimethyl-5-phenylsulfanyl-2-tri(propan-2-yl)silylcyclopent-2-en-1-one
CID 134919362

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-3,4-dimethyl-5-phenylsulfanyl-2-tri(propan-2-yl)silylcyclopent-2-en-1-one?
The IUPAC name of (4R,5R)-3,4-dimethyl-5-phenylsulfanyl-2-tri(propan-2-yl)silylcyclopent-2-en-1-one (CID 134919226) is (4R,5R)-3,4-dimethyl-5-phenylsulfanyl-2-tri(propan-2-yl)silylcyclopent-2-en-1-one.
What is the SMILES notation for (4R,5R)-3,4-dimethyl-5-phenylsulfanyl-2-tri(propan-2-yl)silylcyclopent-2-en-1-one?
The canonical SMILES for (4R,5R)-3,4-dimethyl-5-phenylsulfanyl-2-tri(propan-2-yl)silylcyclopent-2-en-1-one is CC1=C([Si](C(C)C)(C(C)C)C(C)C)C(=O)[C@H](Sc2ccccc2)[C@@H]1C.
What is the InChIKey of (4R,5R)-3,4-dimethyl-5-phenylsulfanyl-2-tri(propan-2-yl)silylcyclopent-2-en-1-one?
The InChIKey is SEDXBRGYZSKYHD-DYESRHJHSA-N. The full InChI is InChI=1S/C22H34OSSi/c1-14(2)25(15(3)4,16(5)6)22-18(8)17(7)21(20(22)23)24-19-12-10-9-11-13-19/h9-17,21H,1-8H3/t17-,21-/m1/s1.
What are the key properties of (4R,5R)-3,4-dimethyl-5-phenylsulfanyl-2-tri(propan-2-yl)silylcyclopent-2-en-1-one?
(4R,5R)-3,4-dimethyl-5-phenylsulfanyl-2-tri(propan-2-yl)silylcyclopent-2-en-1-one has a molecular weight of 374.67 g/mol, XLogP of 6.90, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-3,4-dimethyl-5-phenylsulfanyl-2-tri(propan-2-yl)silylcyclopent-2-en-1-one is sourced from PubChem (CID 134919226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).