methyl (4R)-4-[(E,2S)-4-phenylsulfanylbut-3-en-2-yl]cyclohexene-1-carboxylate

C18H22O2S — CID 134875647

IUPACmethyl (4R)-4-[(E,2S)-4-phenylsulfanylbut-3-en-2-yl]cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC[C@H]([C@H](C)/C=C/Sc2ccccc2)CC1
InChIInChI=1S/C18H22O2S/c1-14(12-13-21-17-6-4-3-5-7-17)15-8-10-16(11-9-15)18(19)20-2/h3-7,10,12-15H,8-9,11H2,1-2H3/b13-12+/t14-,15+/m1/s1
InChIKeyXVANVDSWMBDSOP-WCVFXIOZSA-N
MW302.44 g/mol
LogP4.83
Rot. Bonds5

About methyl (4R)-4-[(E,2S)-4-phenylsulfanylbut-3-en-2-yl]cyclohexene-1-carboxylate

methyl (4R)-4-[(E,2S)-4-phenylsulfanylbut-3-en-2-yl]cyclohexene-1-carboxylate (PubChem CID 134875647) has the molecular formula C18H22O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is methyl (4R)-4-[(E,2S)-4-phenylsulfanylbut-3-en-2-yl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-4-[(E,2S)-4-phenylsulfanylbut-3-en-2-yl]cyclohexene-1-carboxylate
PubChem CID134875647
Molecular FormulaC18H22O2S
Molecular Weight302.44 g/mol
Exact Mass302.13
IUPAC Namemethyl (4R)-4-[(E,2S)-4-phenylsulfanylbut-3-en-2-yl]cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC[C@H]([C@H](C)/C=C/Sc2ccccc2)CC1
InChIInChI=1S/C18H22O2S/c1-14(12-13-21-17-6-4-3-5-7-17)15-8-10-16(11-9-15)18(19)20-2/h3-7,10,12-15H,8-9,11H2,1-2H3/b13-12+/t14-,15+/m1/s1
InChIKeyXVANVDSWMBDSOP-WCVFXIOZSA-N
XLogP4.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (4R)-4-[(E,2S)-4-phenylsulfanylbut-3-en-2-yl]cyclohexene-1-carboxylate with MolForge

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Related Compounds

Methyl 3-phenyl-8-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 44395831
methyl (3S)-4,4-difluoro-2-methylidene-3-phenyl-4-phenylsulfanylbutanoate
CID 162404648
Methyl 5-(2,4-difluorophenyl)-2-ethylsulfanylcarbonyloxycyclohexa-1,3-diene-1-carboxylate
CID 90877508
methyl (2R)-2-[(1S)-2-(benzenesulfinylmethyl)-3-methylcyclopent-2-en-1-yl]propanoate
CID 11381234
methyl 2-[(E)-oct-1-enyl]sulfanylbenzoate
CID 12148045
dimethyl 5,5-diphenyl-2H-thiophene-3,4-dicarboxylate
CID 12872915
(4S,5S,7E,10S)-5,9,9-trimethyl-4-phenylsulfanyl-11-oxabicyclo[8.2.1]trideca-1(13),7-diene-6,12-dione
CID 57326845
Dimethyl 3,4-dihydro-3,4-diphenyl-1,2-dithiine-5,6-dicarboxylate
CID 129763594
methyl (2R)-2-[(1S)-3-methyl-2-(phenylsulfanylmethyl)cyclopent-2-en-1-yl]propanoate
CID 134866212
methyl (1S,4S)-4-[(E)-2-phenylethenyl]bicyclo[3.2.1]octa-2,6-diene-2-carboxylate
CID 134999542
methyl 2-phenyl-2H-thiochromene-3-carboxylate
CID 135030445
Methyl 3-(benzenesulfonylmethyl)cyclohexene-1-carboxylate
CID 135037960

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(E,2S)-4-phenylsulfanylbut-3-en-2-yl]cyclohexene-1-carboxylate?
The IUPAC name of methyl (4R)-4-[(E,2S)-4-phenylsulfanylbut-3-en-2-yl]cyclohexene-1-carboxylate (CID 134875647) is methyl (4R)-4-[(E,2S)-4-phenylsulfanylbut-3-en-2-yl]cyclohexene-1-carboxylate.
What is the SMILES notation for methyl (4R)-4-[(E,2S)-4-phenylsulfanylbut-3-en-2-yl]cyclohexene-1-carboxylate?
The canonical SMILES for methyl (4R)-4-[(E,2S)-4-phenylsulfanylbut-3-en-2-yl]cyclohexene-1-carboxylate is COC(=O)C1=CC[C@H]([C@H](C)/C=C/Sc2ccccc2)CC1.
What is the InChIKey of methyl (4R)-4-[(E,2S)-4-phenylsulfanylbut-3-en-2-yl]cyclohexene-1-carboxylate?
The InChIKey is XVANVDSWMBDSOP-WCVFXIOZSA-N. The full InChI is InChI=1S/C18H22O2S/c1-14(12-13-21-17-6-4-3-5-7-17)15-8-10-16(11-9-15)18(19)20-2/h3-7,10,12-15H,8-9,11H2,1-2H3/b13-12+/t14-,15+/m1/s1.
What are the key properties of methyl (4R)-4-[(E,2S)-4-phenylsulfanylbut-3-en-2-yl]cyclohexene-1-carboxylate?
methyl (4R)-4-[(E,2S)-4-phenylsulfanylbut-3-en-2-yl]cyclohexene-1-carboxylate has a molecular weight of 302.44 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(E,2S)-4-phenylsulfanylbut-3-en-2-yl]cyclohexene-1-carboxylate is sourced from PubChem (CID 134875647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).