methyl (1R)-2-cyclohexa-2,4-dien-1-ylsulfanylcyclohexa-2,4-diene-1-carboxylate

C14H16O2S — CID 134239672

IUPACmethyl (1R)-2-cyclohexa-2,4-dien-1-ylsulfanylcyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)[C@H]1CC=CC=C1SC1C=CC=CC1
InChIInChI=1S/C14H16O2S/c1-16-14(15)12-9-5-6-10-13(12)17-11-7-3-2-4-8-11/h2-7,10-12H,8-9H2,1H3/t11?,12-/m0/s1
InChIKeyAVWPLLNXGLAKTB-KIYNQFGBSA-N
MW248.35 g/mol
LogP3.24
Rot. Bonds3

About methyl (1R)-2-cyclohexa-2,4-dien-1-ylsulfanylcyclohexa-2,4-diene-1-carboxylate

methyl (1R)-2-cyclohexa-2,4-dien-1-ylsulfanylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 134239672) has the molecular formula C14H16O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is methyl (1R)-2-cyclohexa-2,4-dien-1-ylsulfanylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-2-cyclohexa-2,4-dien-1-ylsulfanylcyclohexa-2,4-diene-1-carboxylate
PubChem CID134239672
Molecular FormulaC14H16O2S
Molecular Weight248.35 g/mol
Exact Mass248.09
IUPAC Namemethyl (1R)-2-cyclohexa-2,4-dien-1-ylsulfanylcyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)[C@H]1CC=CC=C1SC1C=CC=CC1
InChIInChI=1S/C14H16O2S/c1-16-14(15)12-9-5-6-10-13(12)17-11-7-3-2-4-8-11/h2-7,10-12H,8-9H2,1H3/t11?,12-/m0/s1
InChIKeyAVWPLLNXGLAKTB-KIYNQFGBSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1R)-2-cyclohexa-2,4-dien-1-ylsulfanylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl (1R)-2-cyclohexa-2,4-dien-1-ylsulfanylcyclohexa-2,4-diene-1-carboxylate (CID 134239672) is methyl (1R)-2-cyclohexa-2,4-dien-1-ylsulfanylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl (1R)-2-cyclohexa-2,4-dien-1-ylsulfanylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl (1R)-2-cyclohexa-2,4-dien-1-ylsulfanylcyclohexa-2,4-diene-1-carboxylate is COC(=O)[C@H]1CC=CC=C1SC1C=CC=CC1.
What is the InChIKey of methyl (1R)-2-cyclohexa-2,4-dien-1-ylsulfanylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is AVWPLLNXGLAKTB-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H16O2S/c1-16-14(15)12-9-5-6-10-13(12)17-11-7-3-2-4-8-11/h2-7,10-12H,8-9H2,1H3/t11?,12-/m0/s1.
What are the key properties of methyl (1R)-2-cyclohexa-2,4-dien-1-ylsulfanylcyclohexa-2,4-diene-1-carboxylate?
methyl (1R)-2-cyclohexa-2,4-dien-1-ylsulfanylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 248.35 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-2-cyclohexa-2,4-dien-1-ylsulfanylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 134239672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).