methyl 4,6-dimethoxy-2-phenylsulfanylcyclohexene-1-carboxylate

C16H20O4S — CID 135011293

IUPACmethyl 4,6-dimethoxy-2-phenylsulfanylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(Sc2ccccc2)CC(OC)CC1OC
InChIInChI=1S/C16H20O4S/c1-18-11-9-13(19-2)15(16(17)20-3)14(10-11)21-12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3
InChIKeyLQSDXNJNYKQIFN-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.03
Rot. Bonds5

About methyl 4,6-dimethoxy-2-phenylsulfanylcyclohexene-1-carboxylate

methyl 4,6-dimethoxy-2-phenylsulfanylcyclohexene-1-carboxylate (PubChem CID 135011293) has the molecular formula C16H20O4S and a molecular weight of 308.40 g/mol. Its IUPAC name is methyl 4,6-dimethoxy-2-phenylsulfanylcyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4,6-dimethoxy-2-phenylsulfanylcyclohexene-1-carboxylate
PubChem CID135011293
Molecular FormulaC16H20O4S
Molecular Weight308.40 g/mol
Exact Mass308.11
IUPAC Namemethyl 4,6-dimethoxy-2-phenylsulfanylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(Sc2ccccc2)CC(OC)CC1OC
InChIInChI=1S/C16H20O4S/c1-18-11-9-13(19-2)15(16(17)20-3)14(10-11)21-12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3
InChIKeyLQSDXNJNYKQIFN-UHFFFAOYSA-N
XLogP3.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-phenylsulfanylcyclohexene-1-carboxylate
CID 59488962
4,6-Dimethyl-2-(phenylsulfanylmethoxy)cyclohexa-3,6-diene-1,3-dicarboxylic acid
CID 70481808
[1-(3-Oxocyclohexen-1-yl)-3-phenylsulfanylpropyl] acetate
CID 10380327
methyl (3R,4R,6R)-3,4-dihydroxy-6-phenylsulfanylcyclohexene-1-carboxylate
CID 13946710
methyl (3R,4R,6R)-4-hydroxy-3-(2-methoxyethoxymethoxy)-6-phenylsulfanylcyclohexene-1-carboxylate
CID 13946720
methyl (3aS,4R,7aS)-2,2-dimethyl-4-phenylsulfanyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 14630146
methyl (3aS,4S,7aS)-2,2-dimethyl-4-phenylsulfanyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 14630147
methyl 2-[(2S,4S,6R)-4-methoxy-6-phenylsulfanyloxan-2-yl]acetate
CID 21631976
methyl (3R,4R,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-phenylsulfanylcyclohexene-1-carboxylate
CID 21764826
methyl 2-[(2S,4S,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]acetate
CID 100971413
methyl (5S,6S)-6-acetyloxy-5-phenylsulfanylcyclohexa-1,3-diene-1-carboxylate
CID 102344007

Frequently Asked Questions

What is the IUPAC name of methyl 4,6-dimethoxy-2-phenylsulfanylcyclohexene-1-carboxylate?
The IUPAC name of methyl 4,6-dimethoxy-2-phenylsulfanylcyclohexene-1-carboxylate (CID 135011293) is methyl 4,6-dimethoxy-2-phenylsulfanylcyclohexene-1-carboxylate.
What is the SMILES notation for methyl 4,6-dimethoxy-2-phenylsulfanylcyclohexene-1-carboxylate?
The canonical SMILES for methyl 4,6-dimethoxy-2-phenylsulfanylcyclohexene-1-carboxylate is COC(=O)C1=C(Sc2ccccc2)CC(OC)CC1OC.
What is the InChIKey of methyl 4,6-dimethoxy-2-phenylsulfanylcyclohexene-1-carboxylate?
The InChIKey is LQSDXNJNYKQIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4S/c1-18-11-9-13(19-2)15(16(17)20-3)14(10-11)21-12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3.
What are the key properties of methyl 4,6-dimethoxy-2-phenylsulfanylcyclohexene-1-carboxylate?
methyl 4,6-dimethoxy-2-phenylsulfanylcyclohexene-1-carboxylate has a molecular weight of 308.40 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,6-dimethoxy-2-phenylsulfanylcyclohexene-1-carboxylate is sourced from PubChem (CID 135011293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).