methyl 2-ethyl-2-methyl-4-phenylsulfanylhex-3-enoate

C16H22O2S — CID 71411000

IUPACmethyl 2-ethyl-2-methyl-4-phenylsulfanylhex-3-enoate
SMILESCCC(=CC(C)(CC)C(=O)OC)Sc1ccccc1
InChIInChI=1S/C16H22O2S/c1-5-13(19-14-10-8-7-9-11-14)12-16(3,6-2)15(17)18-4/h7-12H,5-6H2,1-4H3
InChIKeyUDWNBADMDDSGOF-UHFFFAOYSA-N
MW278.42 g/mol
LogP4.66
Rot. Bonds6

About methyl 2-ethyl-2-methyl-4-phenylsulfanylhex-3-enoate

methyl 2-ethyl-2-methyl-4-phenylsulfanylhex-3-enoate (PubChem CID 71411000) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is methyl 2-ethyl-2-methyl-4-phenylsulfanylhex-3-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-2-methyl-4-phenylsulfanylhex-3-enoate
PubChem CID71411000
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Namemethyl 2-ethyl-2-methyl-4-phenylsulfanylhex-3-enoate
SMILESCCC(=CC(C)(CC)C(=O)OC)Sc1ccccc1
InChIInChI=1S/C16H22O2S/c1-5-13(19-14-10-8-7-9-11-14)12-16(3,6-2)15(17)18-4/h7-12H,5-6H2,1-4H3
InChIKeyUDWNBADMDDSGOF-UHFFFAOYSA-N
XLogP4.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(Z)-hex-3-en-3-yl]sulfanylbenzene
CID 14935081
ethyl (E)-2,4-dihydroxy-2-methyl-4-phenylsulfanylbut-3-enoate
CID 134834548
methyl 2-methyl-2-phenylbutanoate
CID 562613
methyl phenylsulfanylformate
CID 10241190
tert-butyl N-[(Z)-2-phenylsulfanylbut-2-enyl]carbamate
CID 10660338
1-O-ethyl 6-O-methyl (2Z,4Z)-2-(dimethylamino)-5-phenylsulfanylhexa-2,4-dienedioate
CID 88607957
S-phenyl 2-methyl-3-oxopentanethioate
CID 11481460
methyl (2R)-2-hydroxy-2-methyl-3-phenylpropanoate
CID 101122198
methyl 3-(4-fluorophenyl)sulfanylpent-2-enoate
CID 131865724
methyl (E)-3-(4-fluorophenyl)sulfanylpent-2-enoate
CID 121001695
tert-butyl 3-oxo-3-phenylsulfanylpropanoate
CID 12732828
(2Z,4Z)-5-hydroxy-6-methoxy-6-oxo-2-phenylsulfanylhexa-2,4-dienoic acid
CID 88607719

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-2-methyl-4-phenylsulfanylhex-3-enoate?
The IUPAC name of methyl 2-ethyl-2-methyl-4-phenylsulfanylhex-3-enoate (CID 71411000) is methyl 2-ethyl-2-methyl-4-phenylsulfanylhex-3-enoate.
What is the SMILES notation for methyl 2-ethyl-2-methyl-4-phenylsulfanylhex-3-enoate?
The canonical SMILES for methyl 2-ethyl-2-methyl-4-phenylsulfanylhex-3-enoate is CCC(=CC(C)(CC)C(=O)OC)Sc1ccccc1.
What is the InChIKey of methyl 2-ethyl-2-methyl-4-phenylsulfanylhex-3-enoate?
The InChIKey is UDWNBADMDDSGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2S/c1-5-13(19-14-10-8-7-9-11-14)12-16(3,6-2)15(17)18-4/h7-12H,5-6H2,1-4H3.
What are the key properties of methyl 2-ethyl-2-methyl-4-phenylsulfanylhex-3-enoate?
methyl 2-ethyl-2-methyl-4-phenylsulfanylhex-3-enoate has a molecular weight of 278.42 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-2-methyl-4-phenylsulfanylhex-3-enoate is sourced from PubChem (CID 71411000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).