methyl 2-[2-(4-methylphenyl)sulfanylcyclohexyl]sulfanylacetate

C16H22O2S2 — CID 19000419

IUPACmethyl 2-[2-(4-methylphenyl)sulfanylcyclohexyl]sulfanylacetate
SMILESCOC(=O)CSC1CCCCC1Sc1ccc(C)cc1
InChIInChI=1S/C16H22O2S2/c1-12-7-9-13(10-8-12)20-15-6-4-3-5-14(15)19-11-16(17)18-2/h7-10,14-15H,3-6,11H2,1-2H3
InChIKeyBUBJWLMSKIBYCH-UHFFFAOYSA-N
MW310.48 g/mol
LogP4.30
Rot. Bonds5

About methyl 2-[2-(4-methylphenyl)sulfanylcyclohexyl]sulfanylacetate

methyl 2-[2-(4-methylphenyl)sulfanylcyclohexyl]sulfanylacetate (PubChem CID 19000419) has the molecular formula C16H22O2S2 and a molecular weight of 310.48 g/mol. Its IUPAC name is methyl 2-[2-(4-methylphenyl)sulfanylcyclohexyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-methylphenyl)sulfanylcyclohexyl]sulfanylacetate
PubChem CID19000419
Molecular FormulaC16H22O2S2
Molecular Weight310.48 g/mol
Exact Mass310.11
IUPAC Namemethyl 2-[2-(4-methylphenyl)sulfanylcyclohexyl]sulfanylacetate
SMILESCOC(=O)CSC1CCCCC1Sc1ccc(C)cc1
InChIInChI=1S/C16H22O2S2/c1-12-7-9-13(10-8-12)20-15-6-4-3-5-14(15)19-11-16(17)18-2/h7-10,14-15H,3-6,11H2,1-2H3
InChIKeyBUBJWLMSKIBYCH-UHFFFAOYSA-N
XLogP4.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-methylphenyl)sulfanylcyclohexyl]sulfanylacetate?
The IUPAC name of methyl 2-[2-(4-methylphenyl)sulfanylcyclohexyl]sulfanylacetate (CID 19000419) is methyl 2-[2-(4-methylphenyl)sulfanylcyclohexyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[2-(4-methylphenyl)sulfanylcyclohexyl]sulfanylacetate?
The canonical SMILES for methyl 2-[2-(4-methylphenyl)sulfanylcyclohexyl]sulfanylacetate is COC(=O)CSC1CCCCC1Sc1ccc(C)cc1.
What is the InChIKey of methyl 2-[2-(4-methylphenyl)sulfanylcyclohexyl]sulfanylacetate?
The InChIKey is BUBJWLMSKIBYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2S2/c1-12-7-9-13(10-8-12)20-15-6-4-3-5-14(15)19-11-16(17)18-2/h7-10,14-15H,3-6,11H2,1-2H3.
What are the key properties of methyl 2-[2-(4-methylphenyl)sulfanylcyclohexyl]sulfanylacetate?
methyl 2-[2-(4-methylphenyl)sulfanylcyclohexyl]sulfanylacetate has a molecular weight of 310.48 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-methylphenyl)sulfanylcyclohexyl]sulfanylacetate is sourced from PubChem (CID 19000419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).