ethyl 2-(4-methoxyphenyl)sulfanyl-2,5-dimethylhex-4-enoate;N-hydroxy-2-(4-methoxyphenyl)sulfanyl-2,5-dimethylhex-4-enamide

C32H45NO6S2 — CID 159863763

IUPACethyl 2-(4-methoxyphenyl)sulfanyl-2,5-dimethylhex-4-enoate;N-hydroxy-2-(4-methoxyphenyl)sulfanyl-2,5-dimethylhex-4-enamide
SMILESCCOC(=O)C(C)(CC=C(C)C)Sc1ccc(OC)cc1.COc1ccc(SC(C)(CC=C(C)C)C(=O)NO)cc1
InChIInChI=1S/C17H24O3S.C15H21NO3S/c1-6-20-16(18)17(4,12-11-13(2)3)21-15-9-7-14(19-5)8-10-15;1-11(2)9-10-15(3,14(17)16-18)20-13-7-5-12(19-4)6-8-13/h7-11H,6,12H2,1-5H3;5-9,18H,10H2,1-4H3,(H,16,17)
InChIKeyNRLZUCHDPRUHMC-UHFFFAOYSA-N
MW603.85 g/mol
LogP7.87
Rot. Bonds13

About ethyl 2-(4-methoxyphenyl)sulfanyl-2,5-dimethylhex-4-enoate;N-hydroxy-2-(4-methoxyphenyl)sulfanyl-2,5-dimethylhex-4-enamide

ethyl 2-(4-methoxyphenyl)sulfanyl-2,5-dimethylhex-4-enoate;N-hydroxy-2-(4-methoxyphenyl)sulfanyl-2,5-dimethylhex-4-enamide (PubChem CID 159863763) has the molecular formula C32H45NO6S2 and a molecular weight of 603.85 g/mol. Its IUPAC name is ethyl 2-(4-methoxyphenyl)sulfanyl-2,5-dimethylhex-4-enoate;N-hydroxy-2-(4-methoxyphenyl)sulfanyl-2,5-dimethylhex-4-enamide.

Molecular Properties

Compound Nameethyl 2-(4-methoxyphenyl)sulfanyl-2,5-dimethylhex-4-enoate;N-hydroxy-2-(4-methoxyphenyl)sulfanyl-2,5-dimethylhex-4-enamide
PubChem CID159863763
Molecular FormulaC32H45NO6S2
Molecular Weight603.85 g/mol
Exact Mass603.27
IUPAC Nameethyl 2-(4-methoxyphenyl)sulfanyl-2,5-dimethylhex-4-enoate;N-hydroxy-2-(4-methoxyphenyl)sulfanyl-2,5-dimethylhex-4-enamide
SMILESCCOC(=O)C(C)(CC=C(C)C)Sc1ccc(OC)cc1.COc1ccc(SC(C)(CC=C(C)C)C(=O)NO)cc1
InChIInChI=1S/C17H24O3S.C15H21NO3S/c1-6-20-16(18)17(4,12-11-13(2)3)21-15-9-7-14(19-5)8-10-15;1-11(2)9-10-15(3,14(17)16-18)20-13-7-5-12(19-4)6-8-13/h7-11H,6,12H2,1-5H3;5-9,18H,10H2,1-4H3,(H,16,17)
InChIKeyNRLZUCHDPRUHMC-UHFFFAOYSA-N
XLogP7.87
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.85
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-3-(4-methoxyphenyl)sulfanyl-3-methylbutanamide
CID 57116563
3-(4-methoxyphenyl)sulfanyl-3-methylbutanoyl chloride
CID 22323720
ethyl 3,3-bis[(4-methoxyphenyl)sulfanyl]-3-phenylpropanoate
CID 14593774
diethyl 2-acetyloxy-2-(4-methoxyphenyl)propanedioate
CID 14066104
ethyl (2S)-2-(4-methoxyanilino)-2-methylpent-4-enoate
CID 24867811
ethyl 2-acetamido-4-(4-methoxyphenyl)-2-methylbutanoate
CID 146168916
ethyl 2-ethylsulfanyl-2-(4-methoxyphenyl)propanoate
CID 13070543
ethyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)butanoate
CID 10945637
1-O-ethyl 4-O-methyl 2-acetyl-3-(4-methoxyanilino)-2-methylbutanedioate
CID 138980567
amino 2-(4-methoxyphenyl)sulfonyl-2,5-dimethylhex-4-enoate
CID 70133338
diethyl 2-acetamido-2-[(Z)-3-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]propanedioate
CID 11720151
ethyl (2R)-2-(2,2-dimethylpropanoyl)-2,5-dimethylhex-4-enoate
CID 87388198

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methoxyphenyl)sulfanyl-2,5-dimethylhex-4-enoate;N-hydroxy-2-(4-methoxyphenyl)sulfanyl-2,5-dimethylhex-4-enamide?
The IUPAC name of ethyl 2-(4-methoxyphenyl)sulfanyl-2,5-dimethylhex-4-enoate;N-hydroxy-2-(4-methoxyphenyl)sulfanyl-2,5-dimethylhex-4-enamide (CID 159863763) is ethyl 2-(4-methoxyphenyl)sulfanyl-2,5-dimethylhex-4-enoate;N-hydroxy-2-(4-methoxyphenyl)sulfanyl-2,5-dimethylhex-4-enamide.
What is the SMILES notation for ethyl 2-(4-methoxyphenyl)sulfanyl-2,5-dimethylhex-4-enoate;N-hydroxy-2-(4-methoxyphenyl)sulfanyl-2,5-dimethylhex-4-enamide?
The canonical SMILES for ethyl 2-(4-methoxyphenyl)sulfanyl-2,5-dimethylhex-4-enoate;N-hydroxy-2-(4-methoxyphenyl)sulfanyl-2,5-dimethylhex-4-enamide is CCOC(=O)C(C)(CC=C(C)C)Sc1ccc(OC)cc1.COc1ccc(SC(C)(CC=C(C)C)C(=O)NO)cc1.
What is the InChIKey of ethyl 2-(4-methoxyphenyl)sulfanyl-2,5-dimethylhex-4-enoate;N-hydroxy-2-(4-methoxyphenyl)sulfanyl-2,5-dimethylhex-4-enamide?
The InChIKey is NRLZUCHDPRUHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3S.C15H21NO3S/c1-6-20-16(18)17(4,12-11-13(2)3)21-15-9-7-14(19-5)8-10-15;1-11(2)9-10-15(3,14(17)16-18)20-13-7-5-12(19-4)6-8-13/h7-11H,6,12H2,1-5H3;5-9,18H,10H2,1-4H3,(H,16,17).
What are the key properties of ethyl 2-(4-methoxyphenyl)sulfanyl-2,5-dimethylhex-4-enoate;N-hydroxy-2-(4-methoxyphenyl)sulfanyl-2,5-dimethylhex-4-enamide?
ethyl 2-(4-methoxyphenyl)sulfanyl-2,5-dimethylhex-4-enoate;N-hydroxy-2-(4-methoxyphenyl)sulfanyl-2,5-dimethylhex-4-enamide has a molecular weight of 603.85 g/mol, XLogP of 7.87, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methoxyphenyl)sulfanyl-2,5-dimethylhex-4-enoate;N-hydroxy-2-(4-methoxyphenyl)sulfanyl-2,5-dimethylhex-4-enamide is sourced from PubChem (CID 159863763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).