methyl 2-[2-(3-chlorophenyl)sulfanylcyclohexyl]sulfanylacetate

C15H19ClO2S2 — CID 19000399

IUPACmethyl 2-[2-(3-chlorophenyl)sulfanylcyclohexyl]sulfanylacetate
SMILESCOC(=O)CSC1CCCCC1Sc1cccc(Cl)c1
InChIInChI=1S/C15H19ClO2S2/c1-18-15(17)10-19-13-7-2-3-8-14(13)20-12-6-4-5-11(16)9-12/h4-6,9,13-14H,2-3,7-8,10H2,1H3
InChIKeyLXLMOCCPYWYAFP-UHFFFAOYSA-N
MW330.90 g/mol
LogP4.65
Rot. Bonds5

About methyl 2-[2-(3-chlorophenyl)sulfanylcyclohexyl]sulfanylacetate

methyl 2-[2-(3-chlorophenyl)sulfanylcyclohexyl]sulfanylacetate (PubChem CID 19000399) has the molecular formula C15H19ClO2S2 and a molecular weight of 330.90 g/mol. Its IUPAC name is methyl 2-[2-(3-chlorophenyl)sulfanylcyclohexyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[2-(3-chlorophenyl)sulfanylcyclohexyl]sulfanylacetate
PubChem CID19000399
Molecular FormulaC15H19ClO2S2
Molecular Weight330.90 g/mol
Exact Mass330.05
IUPAC Namemethyl 2-[2-(3-chlorophenyl)sulfanylcyclohexyl]sulfanylacetate
SMILESCOC(=O)CSC1CCCCC1Sc1cccc(Cl)c1
InChIInChI=1S/C15H19ClO2S2/c1-18-15(17)10-19-13-7-2-3-8-14(13)20-12-6-4-5-11(16)9-12/h4-6,9,13-14H,2-3,7-8,10H2,1H3
InChIKeyLXLMOCCPYWYAFP-UHFFFAOYSA-N
XLogP4.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.90
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-chlorophenyl)sulfanylcyclohexyl]sulfanylacetate?
The IUPAC name of methyl 2-[2-(3-chlorophenyl)sulfanylcyclohexyl]sulfanylacetate (CID 19000399) is methyl 2-[2-(3-chlorophenyl)sulfanylcyclohexyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[2-(3-chlorophenyl)sulfanylcyclohexyl]sulfanylacetate?
The canonical SMILES for methyl 2-[2-(3-chlorophenyl)sulfanylcyclohexyl]sulfanylacetate is COC(=O)CSC1CCCCC1Sc1cccc(Cl)c1.
What is the InChIKey of methyl 2-[2-(3-chlorophenyl)sulfanylcyclohexyl]sulfanylacetate?
The InChIKey is LXLMOCCPYWYAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO2S2/c1-18-15(17)10-19-13-7-2-3-8-14(13)20-12-6-4-5-11(16)9-12/h4-6,9,13-14H,2-3,7-8,10H2,1H3.
What are the key properties of methyl 2-[2-(3-chlorophenyl)sulfanylcyclohexyl]sulfanylacetate?
methyl 2-[2-(3-chlorophenyl)sulfanylcyclohexyl]sulfanylacetate has a molecular weight of 330.90 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-chlorophenyl)sulfanylcyclohexyl]sulfanylacetate is sourced from PubChem (CID 19000399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).