methyl (E)-2-methyl-5-[(1S,6R)-6-(4-methylphenyl)sulfanyl-1-bicyclo[4.1.0]heptanyl]pent-2-enoate

C21H28O2S — CID 11810089

IUPACmethyl (E)-2-methyl-5-[(1S,6R)-6-(4-methylphenyl)sulfanyl-1-bicyclo[4.1.0]heptanyl]pent-2-enoate
SMILESCOC(=O)/C(C)=C/CC[C@]12CCCC[C@@]1(Sc1ccc(C)cc1)C2
InChIInChI=1S/C21H28O2S/c1-16-8-10-18(11-9-16)24-21-14-5-4-12-20(21,15-21)13-6-7-17(2)19(22)23-3/h7-11H,4-6,12-15H2,1-3H3/b17-7+/t20-,21+/m0/s1
InChIKeyLMPGXCMDHDRQCX-ULDYEVIBSA-N
MW344.52 g/mol
LogP5.69
Rot. Bonds6

About methyl (E)-2-methyl-5-[(1S,6R)-6-(4-methylphenyl)sulfanyl-1-bicyclo[4.1.0]heptanyl]pent-2-enoate

methyl (E)-2-methyl-5-[(1S,6R)-6-(4-methylphenyl)sulfanyl-1-bicyclo[4.1.0]heptanyl]pent-2-enoate (PubChem CID 11810089) has the molecular formula C21H28O2S and a molecular weight of 344.52 g/mol. Its IUPAC name is methyl (E)-2-methyl-5-[(1S,6R)-6-(4-methylphenyl)sulfanyl-1-bicyclo[4.1.0]heptanyl]pent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-methyl-5-[(1S,6R)-6-(4-methylphenyl)sulfanyl-1-bicyclo[4.1.0]heptanyl]pent-2-enoate
PubChem CID11810089
Molecular FormulaC21H28O2S
Molecular Weight344.52 g/mol
Exact Mass344.18
IUPAC Namemethyl (E)-2-methyl-5-[(1S,6R)-6-(4-methylphenyl)sulfanyl-1-bicyclo[4.1.0]heptanyl]pent-2-enoate
SMILESCOC(=O)/C(C)=C/CC[C@]12CCCC[C@@]1(Sc1ccc(C)cc1)C2
InChIInChI=1S/C21H28O2S/c1-16-8-10-18(11-9-16)24-21-14-5-4-12-20(21,15-21)13-6-7-17(2)19(22)23-3/h7-11H,4-6,12-15H2,1-3H3/b17-7+/t20-,21+/m0/s1
InChIKeyLMPGXCMDHDRQCX-ULDYEVIBSA-N
XLogP5.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.52
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-2-methyl-5-[(1S,6R)-6-(4-methylphenyl)sulfanyl-1-bicyclo[4.1.0]heptanyl]pent-2-enoate with MolForge

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Related Compounds

tert-butyl (E,4S)-4-(4-tert-butylphenyl)sulfanylpent-2-enoate
CID 60158843
methyl (Z)-4-phenyl-3-phenylsulfanylbut-2-enoate
CID 15472952
chloro-[[(1R)-1-[(E)-5-methoxy-4-methyl-5-oxopent-3-enyl]-2-(4-methylphenyl)sulfanylcyclohex-2-en-1-yl]methyl]mercury
CID 10918916
methyl (2E)-2-[(5S)-10-(4-methylphenyl)sulfanylspiro[4.5]dec-9-en-3-ylidene]propanoate
CID 11067847
methyl (E)-3-[2-[(4-methylphenyl)sulfinylmethyl]phenyl]prop-2-enoate
CID 102530077
methyl (E)-3-[2-(phenylsulfanylmethyl)phenyl]prop-2-enoate
CID 135058278
methyl (E)-3-[3-methyl-2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate
CID 135058279
methyl (E)-3-[2-[2-(4-methylphenyl)sulfinylethyl]phenyl]prop-2-enoate
CID 135066116
methyl (E)-3-[2-[3-(4-methylphenyl)sulfinylpropyl]phenyl]prop-2-enoate
CID 135066117
methyl (2Z)-2-[(4-tert-butylphenyl)sulfanylmethylidene]pent-4-enoate
CID 176422625
CID 102066920
CID 102066920
methyl (Z)-3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)but-2-enoate
CID 18357966

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-methyl-5-[(1S,6R)-6-(4-methylphenyl)sulfanyl-1-bicyclo[4.1.0]heptanyl]pent-2-enoate?
The IUPAC name of methyl (E)-2-methyl-5-[(1S,6R)-6-(4-methylphenyl)sulfanyl-1-bicyclo[4.1.0]heptanyl]pent-2-enoate (CID 11810089) is methyl (E)-2-methyl-5-[(1S,6R)-6-(4-methylphenyl)sulfanyl-1-bicyclo[4.1.0]heptanyl]pent-2-enoate.
What is the SMILES notation for methyl (E)-2-methyl-5-[(1S,6R)-6-(4-methylphenyl)sulfanyl-1-bicyclo[4.1.0]heptanyl]pent-2-enoate?
The canonical SMILES for methyl (E)-2-methyl-5-[(1S,6R)-6-(4-methylphenyl)sulfanyl-1-bicyclo[4.1.0]heptanyl]pent-2-enoate is COC(=O)/C(C)=C/CC[C@]12CCCC[C@@]1(Sc1ccc(C)cc1)C2.
What is the InChIKey of methyl (E)-2-methyl-5-[(1S,6R)-6-(4-methylphenyl)sulfanyl-1-bicyclo[4.1.0]heptanyl]pent-2-enoate?
The InChIKey is LMPGXCMDHDRQCX-ULDYEVIBSA-N. The full InChI is InChI=1S/C21H28O2S/c1-16-8-10-18(11-9-16)24-21-14-5-4-12-20(21,15-21)13-6-7-17(2)19(22)23-3/h7-11H,4-6,12-15H2,1-3H3/b17-7+/t20-,21+/m0/s1.
What are the key properties of methyl (E)-2-methyl-5-[(1S,6R)-6-(4-methylphenyl)sulfanyl-1-bicyclo[4.1.0]heptanyl]pent-2-enoate?
methyl (E)-2-methyl-5-[(1S,6R)-6-(4-methylphenyl)sulfanyl-1-bicyclo[4.1.0]heptanyl]pent-2-enoate has a molecular weight of 344.52 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-methyl-5-[(1S,6R)-6-(4-methylphenyl)sulfanyl-1-bicyclo[4.1.0]heptanyl]pent-2-enoate is sourced from PubChem (CID 11810089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).