1-S,7-S-ditert-butyl 3-(4-methoxyanilino)-2,6-dimethyl-5-phenylheptanebis(thioate)

C30H43NO3S2 — CID 12071144

IUPAC1-S,7-S-ditert-butyl 3-(4-methoxyanilino)-2,6-dimethyl-5-phenylheptanebis(thioate)
SMILESCOc1ccc(NC(CC(c2ccccc2)C(C)C(=O)SC(C)(C)C)C(C)C(=O)SC(C)(C)C)cc1
InChIInChI=1S/C30H43NO3S2/c1-20(27(32)35-29(3,4)5)25(22-13-11-10-12-14-22)19-26(21(2)28(33)36-30(6,7)8)31-23-15-17-24(34-9)18-16-23/h10-18,20-21,25-26,31H,19H2,1-9H3
InChIKeyFMUPBQQYCGKUGX-UHFFFAOYSA-N
MW529.81 g/mol
LogP8.04
Rot. Bonds10

About 1-S,7-S-ditert-butyl 3-(4-methoxyanilino)-2,6-dimethyl-5-phenylheptanebis(thioate)

1-S,7-S-ditert-butyl 3-(4-methoxyanilino)-2,6-dimethyl-5-phenylheptanebis(thioate) (PubChem CID 12071144) has the molecular formula C30H43NO3S2 and a molecular weight of 529.81 g/mol. Its IUPAC name is 1-S,7-S-ditert-butyl 3-(4-methoxyanilino)-2,6-dimethyl-5-phenylheptanebis(thioate).

Molecular Properties

Compound Name1-S,7-S-ditert-butyl 3-(4-methoxyanilino)-2,6-dimethyl-5-phenylheptanebis(thioate)
PubChem CID12071144
Molecular FormulaC30H43NO3S2
Molecular Weight529.81 g/mol
Exact Mass529.27
IUPAC Name1-S,7-S-ditert-butyl 3-(4-methoxyanilino)-2,6-dimethyl-5-phenylheptanebis(thioate)
SMILESCOc1ccc(NC(CC(c2ccccc2)C(C)C(=O)SC(C)(C)C)C(C)C(=O)SC(C)(C)C)cc1
InChIInChI=1S/C30H43NO3S2/c1-20(27(32)35-29(3,4)5)25(22-13-11-10-12-14-22)19-26(21(2)28(33)36-30(6,7)8)31-23-15-17-24(34-9)18-16-23/h10-18,20-21,25-26,31H,19H2,1-9H3
InChIKeyFMUPBQQYCGKUGX-UHFFFAOYSA-N
XLogP8.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.81
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-tert-butyl (2S,3R)-5-(4-methoxyphenyl)-2,3-dimethyl-5-oxopentanethioate
CID 10980211
ethyl (2S,3R)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
CID 100975098
(2R,3R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-(4-methoxyanilino)-N,2-dimethylpentanamide
CID 10949017
N-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-methoxyaniline
CID 11219419
ethyl 7-tert-butylsulfanyl-2,2-diethoxy-5-(4-methoxyanilino)-7-oxo-3-phenylheptanoate
CID 101493845
ethyl 2-(4-methoxyanilino)-2-phenylacetate
CID 13004504
(1R)-2-(4-methoxyanilino)-1-phenylpropan-1-ol
CID 102174473
ethyl 2-fluoro-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
CID 139665562
ethyl (2R,3R)-2-methoxy-3-(4-methoxyanilino)-3-phenylpropanoate
CID 101189863
2-(4-methoxyanilino)-3,5-dimethylhexan-1-ol
CID 114201074
methyl (2S,3R)-2-hydroxy-3-(4-methoxyanilino)-3-phenylpropanoate
CID 102470524
4-[(1S)-1-(4-methoxyanilino)-2-oxo-2-phenylethyl]benzoic acid
CID 175404529

Frequently Asked Questions

What is the IUPAC name of 1-S,7-S-ditert-butyl 3-(4-methoxyanilino)-2,6-dimethyl-5-phenylheptanebis(thioate)?
The IUPAC name of 1-S,7-S-ditert-butyl 3-(4-methoxyanilino)-2,6-dimethyl-5-phenylheptanebis(thioate) (CID 12071144) is 1-S,7-S-ditert-butyl 3-(4-methoxyanilino)-2,6-dimethyl-5-phenylheptanebis(thioate).
What is the SMILES notation for 1-S,7-S-ditert-butyl 3-(4-methoxyanilino)-2,6-dimethyl-5-phenylheptanebis(thioate)?
The canonical SMILES for 1-S,7-S-ditert-butyl 3-(4-methoxyanilino)-2,6-dimethyl-5-phenylheptanebis(thioate) is COc1ccc(NC(CC(c2ccccc2)C(C)C(=O)SC(C)(C)C)C(C)C(=O)SC(C)(C)C)cc1.
What is the InChIKey of 1-S,7-S-ditert-butyl 3-(4-methoxyanilino)-2,6-dimethyl-5-phenylheptanebis(thioate)?
The InChIKey is FMUPBQQYCGKUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43NO3S2/c1-20(27(32)35-29(3,4)5)25(22-13-11-10-12-14-22)19-26(21(2)28(33)36-30(6,7)8)31-23-15-17-24(34-9)18-16-23/h10-18,20-21,25-26,31H,19H2,1-9H3.
What are the key properties of 1-S,7-S-ditert-butyl 3-(4-methoxyanilino)-2,6-dimethyl-5-phenylheptanebis(thioate)?
1-S,7-S-ditert-butyl 3-(4-methoxyanilino)-2,6-dimethyl-5-phenylheptanebis(thioate) has a molecular weight of 529.81 g/mol, XLogP of 8.04, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-S,7-S-ditert-butyl 3-(4-methoxyanilino)-2,6-dimethyl-5-phenylheptanebis(thioate) is sourced from PubChem (CID 12071144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).