methyl (1R,6S)-6-prop-2-enylsulfanylcarbonylcyclohex-3-ene-1-carboxylate

C12H16O3S — CID 170788080

IUPACmethyl (1R,6S)-6-prop-2-enylsulfanylcarbonylcyclohex-3-ene-1-carboxylate
SMILESC=CCSC(=O)[C@H]1CC=CC[C@H]1C(=O)OC
InChIInChI=1S/C12H16O3S/c1-3-8-16-12(14)10-7-5-4-6-9(10)11(13)15-2/h3-5,9-10H,1,6-8H2,2H3/t9-,10+/m1/s1
InChIKeyUWIFBQYJEKRHPP-ZJUUUORDSA-N
MW240.32 g/mol
LogP2.19
Rot. Bonds4

About methyl (1R,6S)-6-prop-2-enylsulfanylcarbonylcyclohex-3-ene-1-carboxylate

methyl (1R,6S)-6-prop-2-enylsulfanylcarbonylcyclohex-3-ene-1-carboxylate (PubChem CID 170788080) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is methyl (1R,6S)-6-prop-2-enylsulfanylcarbonylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,6S)-6-prop-2-enylsulfanylcarbonylcyclohex-3-ene-1-carboxylate
PubChem CID170788080
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Namemethyl (1R,6S)-6-prop-2-enylsulfanylcarbonylcyclohex-3-ene-1-carboxylate
SMILESC=CCSC(=O)[C@H]1CC=CC[C@H]1C(=O)OC
InChIInChI=1S/C12H16O3S/c1-3-8-16-12(14)10-7-5-4-6-9(10)11(13)15-2/h3-5,9-10H,1,6-8H2,2H3/t9-,10+/m1/s1
InChIKeyUWIFBQYJEKRHPP-ZJUUUORDSA-N
XLogP2.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,6R)-6-acetylcyclohex-3-ene-1-carboxylate
CID 57166467
methyl (1R,6R)-6-carbonochloridoylcyclohex-3-ene-1-carboxylate
CID 45081835
methyl (1S,6R)-6-formylcyclohex-3-ene-1-carboxylate
CID 57119350
methyl (1R,6S)-6-aminocyclohex-3-ene-1-carboxylate
CID 95434652
methyl (1S,6R)-6-(bromomethyl)cyclohex-3-ene-1-carboxylate
CID 10889806
methyl (1R)-2-ethenylcyclopropane-1-carboxylate
CID 175542907
1-O-methyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate
CID 69473863
methyl (1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylate
CID 102464913
methyl 6-[(4-fluorophenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxylate
CID 90970530
carbonic acid;methyl 2-ethenylcyclopropane-1-carboxylate
CID 66957945
(1S,6R)-6-(2-prop-2-enylsulfanylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 106426603
bis(2-hydroxy-3-prop-2-enoyloxypropyl) cyclohex-4-ene-1,2-dicarboxylate
CID 102324178

Frequently Asked Questions

What is the IUPAC name of methyl (1R,6S)-6-prop-2-enylsulfanylcarbonylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,6S)-6-prop-2-enylsulfanylcarbonylcyclohex-3-ene-1-carboxylate (CID 170788080) is methyl (1R,6S)-6-prop-2-enylsulfanylcarbonylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,6S)-6-prop-2-enylsulfanylcarbonylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,6S)-6-prop-2-enylsulfanylcarbonylcyclohex-3-ene-1-carboxylate is C=CCSC(=O)[C@H]1CC=CC[C@H]1C(=O)OC.
What is the InChIKey of methyl (1R,6S)-6-prop-2-enylsulfanylcarbonylcyclohex-3-ene-1-carboxylate?
The InChIKey is UWIFBQYJEKRHPP-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H16O3S/c1-3-8-16-12(14)10-7-5-4-6-9(10)11(13)15-2/h3-5,9-10H,1,6-8H2,2H3/t9-,10+/m1/s1.
What are the key properties of methyl (1R,6S)-6-prop-2-enylsulfanylcarbonylcyclohex-3-ene-1-carboxylate?
methyl (1R,6S)-6-prop-2-enylsulfanylcarbonylcyclohex-3-ene-1-carboxylate has a molecular weight of 240.32 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,6S)-6-prop-2-enylsulfanylcarbonylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 170788080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).