methyl 2-[(1R,2R)-2-(2,6-dichlorophenyl)sulfanylcyclohexyl]sulfanylacetate

C15H18Cl2O2S2 — CID 54389907

IUPACmethyl 2-[(1R,2R)-2-(2,6-dichlorophenyl)sulfanylcyclohexyl]sulfanylacetate
SMILESCOC(=O)CS[C@@H]1CCCC[C@H]1Sc1c(Cl)cccc1Cl
InChIInChI=1S/C15H18Cl2O2S2/c1-19-14(18)9-20-12-7-2-3-8-13(12)21-15-10(16)5-4-6-11(15)17/h4-6,12-13H,2-3,7-9H2,1H3/t12-,13-/m1/s1
InChIKeyVFWXIIKYHZYGJW-CHWSQXEVSA-N
MW365.35 g/mol
LogP5.30
Rot. Bonds5

About methyl 2-[(1R,2R)-2-(2,6-dichlorophenyl)sulfanylcyclohexyl]sulfanylacetate

methyl 2-[(1R,2R)-2-(2,6-dichlorophenyl)sulfanylcyclohexyl]sulfanylacetate (PubChem CID 54389907) has the molecular formula C15H18Cl2O2S2 and a molecular weight of 365.35 g/mol. Its IUPAC name is methyl 2-[(1R,2R)-2-(2,6-dichlorophenyl)sulfanylcyclohexyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2R)-2-(2,6-dichlorophenyl)sulfanylcyclohexyl]sulfanylacetate
PubChem CID54389907
Molecular FormulaC15H18Cl2O2S2
Molecular Weight365.35 g/mol
Exact Mass364.01
IUPAC Namemethyl 2-[(1R,2R)-2-(2,6-dichlorophenyl)sulfanylcyclohexyl]sulfanylacetate
SMILESCOC(=O)CS[C@@H]1CCCC[C@H]1Sc1c(Cl)cccc1Cl
InChIInChI=1S/C15H18Cl2O2S2/c1-19-14(18)9-20-12-7-2-3-8-13(12)21-15-10(16)5-4-6-11(15)17/h4-6,12-13H,2-3,7-9H2,1H3/t12-,13-/m1/s1
InChIKeyVFWXIIKYHZYGJW-CHWSQXEVSA-N
XLogP5.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.35
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2R)-2-(2,6-dichlorophenyl)sulfanylcyclohexyl]sulfanylacetate?
The IUPAC name of methyl 2-[(1R,2R)-2-(2,6-dichlorophenyl)sulfanylcyclohexyl]sulfanylacetate (CID 54389907) is methyl 2-[(1R,2R)-2-(2,6-dichlorophenyl)sulfanylcyclohexyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[(1R,2R)-2-(2,6-dichlorophenyl)sulfanylcyclohexyl]sulfanylacetate?
The canonical SMILES for methyl 2-[(1R,2R)-2-(2,6-dichlorophenyl)sulfanylcyclohexyl]sulfanylacetate is COC(=O)CS[C@@H]1CCCC[C@H]1Sc1c(Cl)cccc1Cl.
What is the InChIKey of methyl 2-[(1R,2R)-2-(2,6-dichlorophenyl)sulfanylcyclohexyl]sulfanylacetate?
The InChIKey is VFWXIIKYHZYGJW-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H18Cl2O2S2/c1-19-14(18)9-20-12-7-2-3-8-13(12)21-15-10(16)5-4-6-11(15)17/h4-6,12-13H,2-3,7-9H2,1H3/t12-,13-/m1/s1.
What are the key properties of methyl 2-[(1R,2R)-2-(2,6-dichlorophenyl)sulfanylcyclohexyl]sulfanylacetate?
methyl 2-[(1R,2R)-2-(2,6-dichlorophenyl)sulfanylcyclohexyl]sulfanylacetate has a molecular weight of 365.35 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2R)-2-(2,6-dichlorophenyl)sulfanylcyclohexyl]sulfanylacetate is sourced from PubChem (CID 54389907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).