methyl 6-methyl-3-pentyl-2-(phenylsulfanylmethyl)benzoate;2-trimethylsilylethyl 6-methyl-3-pentyl-2-(phenylsulfanylmethyl)benzoate;bis(tritiomethane)

C48H70O4S2Si — CID 159883203

IUPACmethyl 6-methyl-3-pentyl-2-(phenylsulfanylmethyl)benzoate;2-trimethylsilylethyl 6-methyl-3-pentyl-2-(phenylsulfanylmethyl)benzoate;bis(tritiomethane)
SMILESCCCCCc1ccc(C)c(C(=O)OC)c1CSc1ccccc1.CCCCCc1ccc(C)c(C(=O)OCC[Si](C)(C)C)c1CSc1ccccc1.[3H]C.[3H]C
InChIInChI=1S/C25H36O2SSi.C21H26O2S.2CH4/c1-6-7-9-12-21-16-15-20(2)24(25(26)27-17-18-29(3,4)5)23(21)19-28-22-13-10-8-11-14-22;1-4-5-7-10-17-14-13-16(2)20(21(22)23-3)19(17)15-24-18-11-8-6-9-12-18;;/h8,10-11,13-16H,6-7,9,12,17-19H2,1-5H3;6,8-9,11-14H,4-5,7,10,15H2,1-3H3;2*1H4/i;;2*1T
InChIKeyNTUIBYVTLSOVMK-MLMGVMGHSA-N
MW807.32 g/mol
LogP14.59
Rot. Bonds19

About methyl 6-methyl-3-pentyl-2-(phenylsulfanylmethyl)benzoate;2-trimethylsilylethyl 6-methyl-3-pentyl-2-(phenylsulfanylmethyl)benzoate;bis(tritiomethane)

methyl 6-methyl-3-pentyl-2-(phenylsulfanylmethyl)benzoate;2-trimethylsilylethyl 6-methyl-3-pentyl-2-(phenylsulfanylmethyl)benzoate;bis(tritiomethane) (PubChem CID 159883203) has the molecular formula C48H70O4S2Si and a molecular weight of 807.32 g/mol. Its IUPAC name is methyl 6-methyl-3-pentyl-2-(phenylsulfanylmethyl)benzoate;2-trimethylsilylethyl 6-methyl-3-pentyl-2-(phenylsulfanylmethyl)benzoate;bis(tritiomethane).

Molecular Properties

Compound Namemethyl 6-methyl-3-pentyl-2-(phenylsulfanylmethyl)benzoate;2-trimethylsilylethyl 6-methyl-3-pentyl-2-(phenylsulfanylmethyl)benzoate;bis(tritiomethane)
PubChem CID159883203
Molecular FormulaC48H70O4S2Si
Molecular Weight807.32 g/mol
Exact Mass806.46
IUPAC Namemethyl 6-methyl-3-pentyl-2-(phenylsulfanylmethyl)benzoate;2-trimethylsilylethyl 6-methyl-3-pentyl-2-(phenylsulfanylmethyl)benzoate;bis(tritiomethane)
SMILESCCCCCc1ccc(C)c(C(=O)OC)c1CSc1ccccc1.CCCCCc1ccc(C)c(C(=O)OCC[Si](C)(C)C)c1CSc1ccccc1.[3H]C.[3H]C
InChIInChI=1S/C25H36O2SSi.C21H26O2S.2CH4/c1-6-7-9-12-21-16-15-20(2)24(25(26)27-17-18-29(3,4)5)23(21)19-28-22-13-10-8-11-14-22;1-4-5-7-10-17-14-13-16(2)20(21(22)23-3)19(17)15-24-18-11-8-6-9-12-18;;/h8,10-11,13-16H,6-7,9,12,17-19H2,1-5H3;6,8-9,11-14H,4-5,7,10,15H2,1-3H3;2*1H4/i;;2*1T
InChIKeyNTUIBYVTLSOVMK-MLMGVMGHSA-N
XLogP14.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.32
LogP ≤ 514.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-methyl-3-pentyl-2-(phenylsulfanylmethyl)benzoate;2-trimethylsilylethyl 6-methyl-3-pentyl-2-(phenylsulfanylmethyl)benzoate;bis(tritiomethane) with MolForge

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Related Compounds

ethyl 2-methoxy-3-methyl-6-(phenylsulfanylmethyl)benzoate
CID 129084123
didecyl benzene-1,2-dicarboxylate;3,4-didecylphthalic acid
CID 161379743
diphenyl 3,4-dioctylbenzene-1,2-dicarboxylate
CID 70005633
1-O-methyl 3-O-pentyl 2-ethoxyazulene-1,3-dicarboxylate
CID 141346801
methyl 4-methyl-3-pentylbenzoate
CID 142303739
methyl 1-benzyl-4-hexyl-2-methylpyrrole-3-carboxylate
CID 102252868
methyl 2-amino-3-(furan-3-yl)-6-(phenylsulfanylmethyl)benzoate
CID 129084289
dimethyl 6-octyl-3,4-dipropylbenzene-1,2-dicarboxylate
CID 86229285
2-hydroxy-N-methoxy-6-pentylbenzamide
CID 153372426
ethyl 2-methoxy-6-pentylbenzoate
CID 15433169
methyl 2-(dibenzylamino)-3-hydroxy-6-pentylbenzoate
CID 122371084
ethyl 2-methyl-4-pentylquinoline-3-carboxylate
CID 45141729

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-3-pentyl-2-(phenylsulfanylmethyl)benzoate;2-trimethylsilylethyl 6-methyl-3-pentyl-2-(phenylsulfanylmethyl)benzoate;bis(tritiomethane)?
The IUPAC name of methyl 6-methyl-3-pentyl-2-(phenylsulfanylmethyl)benzoate;2-trimethylsilylethyl 6-methyl-3-pentyl-2-(phenylsulfanylmethyl)benzoate;bis(tritiomethane) (CID 159883203) is methyl 6-methyl-3-pentyl-2-(phenylsulfanylmethyl)benzoate;2-trimethylsilylethyl 6-methyl-3-pentyl-2-(phenylsulfanylmethyl)benzoate;bis(tritiomethane).
What is the SMILES notation for methyl 6-methyl-3-pentyl-2-(phenylsulfanylmethyl)benzoate;2-trimethylsilylethyl 6-methyl-3-pentyl-2-(phenylsulfanylmethyl)benzoate;bis(tritiomethane)?
The canonical SMILES for methyl 6-methyl-3-pentyl-2-(phenylsulfanylmethyl)benzoate;2-trimethylsilylethyl 6-methyl-3-pentyl-2-(phenylsulfanylmethyl)benzoate;bis(tritiomethane) is CCCCCc1ccc(C)c(C(=O)OC)c1CSc1ccccc1.CCCCCc1ccc(C)c(C(=O)OCC[Si](C)(C)C)c1CSc1ccccc1.[3H]C.[3H]C.
What is the InChIKey of methyl 6-methyl-3-pentyl-2-(phenylsulfanylmethyl)benzoate;2-trimethylsilylethyl 6-methyl-3-pentyl-2-(phenylsulfanylmethyl)benzoate;bis(tritiomethane)?
The InChIKey is NTUIBYVTLSOVMK-MLMGVMGHSA-N. The full InChI is InChI=1S/C25H36O2SSi.C21H26O2S.2CH4/c1-6-7-9-12-21-16-15-20(2)24(25(26)27-17-18-29(3,4)5)23(21)19-28-22-13-10-8-11-14-22;1-4-5-7-10-17-14-13-16(2)20(21(22)23-3)19(17)15-24-18-11-8-6-9-12-18;;/h8,10-11,13-16H,6-7,9,12,17-19H2,1-5H3;6,8-9,11-14H,4-5,7,10,15H2,1-3H3;2*1H4/i;;2*1T.
What are the key properties of methyl 6-methyl-3-pentyl-2-(phenylsulfanylmethyl)benzoate;2-trimethylsilylethyl 6-methyl-3-pentyl-2-(phenylsulfanylmethyl)benzoate;bis(tritiomethane)?
methyl 6-methyl-3-pentyl-2-(phenylsulfanylmethyl)benzoate;2-trimethylsilylethyl 6-methyl-3-pentyl-2-(phenylsulfanylmethyl)benzoate;bis(tritiomethane) has a molecular weight of 807.32 g/mol, XLogP of 14.59, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-3-pentyl-2-(phenylsulfanylmethyl)benzoate;2-trimethylsilylethyl 6-methyl-3-pentyl-2-(phenylsulfanylmethyl)benzoate;bis(tritiomethane) is sourced from PubChem (CID 159883203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).