O-butan-2-yl [4-(4-methylphenyl)-4-oxo-1-trimethylsilylbutyl]sulfanylmethanethioate

C19H30O2S2Si — CID 102230645

IUPACO-butan-2-yl [4-(4-methylphenyl)-4-oxo-1-trimethylsilylbutyl]sulfanylmethanethioate
SMILESCCC(C)OC(=S)SC(CCC(=O)c1ccc(C)cc1)[Si](C)(C)C
InChIInChI=1S/C19H30O2S2Si/c1-7-15(3)21-19(22)23-18(24(4,5)6)13-12-17(20)16-10-8-14(2)9-11-16/h8-11,15,18H,7,12-13H2,1-6H3
InChIKeyMAGZHJBDPHTHJN-UHFFFAOYSA-N
MW382.67 g/mol
LogP6.04
Rot. Bonds8

About O-butan-2-yl [4-(4-methylphenyl)-4-oxo-1-trimethylsilylbutyl]sulfanylmethanethioate

O-butan-2-yl [4-(4-methylphenyl)-4-oxo-1-trimethylsilylbutyl]sulfanylmethanethioate (PubChem CID 102230645) has the molecular formula C19H30O2S2Si and a molecular weight of 382.67 g/mol. Its IUPAC name is O-butan-2-yl [4-(4-methylphenyl)-4-oxo-1-trimethylsilylbutyl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-butan-2-yl [4-(4-methylphenyl)-4-oxo-1-trimethylsilylbutyl]sulfanylmethanethioate
PubChem CID102230645
Molecular FormulaC19H30O2S2Si
Molecular Weight382.67 g/mol
Exact Mass382.15
IUPAC NameO-butan-2-yl [4-(4-methylphenyl)-4-oxo-1-trimethylsilylbutyl]sulfanylmethanethioate
SMILESCCC(C)OC(=S)SC(CCC(=O)c1ccc(C)cc1)[Si](C)(C)C
InChIInChI=1S/C19H30O2S2Si/c1-7-15(3)21-19(22)23-18(24(4,5)6)13-12-17(20)16-10-8-14(2)9-11-16/h8-11,15,18H,7,12-13H2,1-6H3
InChIKeyMAGZHJBDPHTHJN-UHFFFAOYSA-N
XLogP6.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.67
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Tert-butylsulfanylcarbothioylsulfanyl-1-(4-methylphenyl)ethanone
CID 2798084
1-(4-Methylphenyl)-2-methylsulfanylcarbothioylsulfanylethanone
CID 44427329
Ethyl 2-(4-methylphenyl)-2-oxoethyl trithiocarbonate
CID 44427332
2-Benzylsulfanylcarbothioylsulfanyl-1-(4-methylphenyl)ethanone
CID 44427334
1-(4-Methylphenyl)-2-(2-phenylethylsulfanylcarbothioylsulfanyl)ethanone
CID 44427336
1-(4-Methylphenyl)-2-propan-2-ylsulfanylcarbothioylsulfanylethanone
CID 44427333
Bis(4-methylphenacyl) sulfide
CID 335151
O-Ethyl S-(2-(4-fluorophenyl)-2-oxoethyl) carbonodithioate
CID 11322873
O-ethyl phenacylsulfanylmethanethioate
CID 3787768
O-ethyl S-(2-oxo-2-(4-(trifluoromethyl)phenyl)ethyl) carbonodithioate
CID 101897576
1-(4-Methylphenyl)-3-[(2-{[3-(4-methylphenyl)-3-oxopropyl]sulfanyl}ethyl)sulfanyl]-1-propanone
CID 4662603
O-ethyl [2-(2,4-difluorophenyl)-2-oxoethyl]sulfanylmethanethioate
CID 11108608

Frequently Asked Questions

What is the IUPAC name of O-butan-2-yl [4-(4-methylphenyl)-4-oxo-1-trimethylsilylbutyl]sulfanylmethanethioate?
The IUPAC name of O-butan-2-yl [4-(4-methylphenyl)-4-oxo-1-trimethylsilylbutyl]sulfanylmethanethioate (CID 102230645) is O-butan-2-yl [4-(4-methylphenyl)-4-oxo-1-trimethylsilylbutyl]sulfanylmethanethioate.
What is the SMILES notation for O-butan-2-yl [4-(4-methylphenyl)-4-oxo-1-trimethylsilylbutyl]sulfanylmethanethioate?
The canonical SMILES for O-butan-2-yl [4-(4-methylphenyl)-4-oxo-1-trimethylsilylbutyl]sulfanylmethanethioate is CCC(C)OC(=S)SC(CCC(=O)c1ccc(C)cc1)[Si](C)(C)C.
What is the InChIKey of O-butan-2-yl [4-(4-methylphenyl)-4-oxo-1-trimethylsilylbutyl]sulfanylmethanethioate?
The InChIKey is MAGZHJBDPHTHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2S2Si/c1-7-15(3)21-19(22)23-18(24(4,5)6)13-12-17(20)16-10-8-14(2)9-11-16/h8-11,15,18H,7,12-13H2,1-6H3.
What are the key properties of O-butan-2-yl [4-(4-methylphenyl)-4-oxo-1-trimethylsilylbutyl]sulfanylmethanethioate?
O-butan-2-yl [4-(4-methylphenyl)-4-oxo-1-trimethylsilylbutyl]sulfanylmethanethioate has a molecular weight of 382.67 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-butan-2-yl [4-(4-methylphenyl)-4-oxo-1-trimethylsilylbutyl]sulfanylmethanethioate is sourced from PubChem (CID 102230645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).