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

C16H22O3S2 — CID 19000435

IUPACmethyl 2-[2-(4-methoxyphenyl)sulfanylcyclohexyl]sulfanylacetate
SMILESCOC(=O)CSC1CCCCC1Sc1ccc(OC)cc1
InChIInChI=1S/C16H22O3S2/c1-18-12-7-9-13(10-8-12)21-15-6-4-3-5-14(15)20-11-16(17)19-2/h7-10,14-15H,3-6,11H2,1-2H3
InChIKeyUHLHYRDZXNQVQC-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.00
Rot. Bonds6

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

methyl 2-[2-(4-methoxyphenyl)sulfanylcyclohexyl]sulfanylacetate (PubChem CID 19000435) has the molecular formula C16H22O3S2 and a molecular weight of 326.48 g/mol. Its IUPAC name is methyl 2-[2-(4-methoxyphenyl)sulfanylcyclohexyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-methoxyphenyl)sulfanylcyclohexyl]sulfanylacetate
PubChem CID19000435
Molecular FormulaC16H22O3S2
Molecular Weight326.48 g/mol
Exact Mass326.10
IUPAC Namemethyl 2-[2-(4-methoxyphenyl)sulfanylcyclohexyl]sulfanylacetate
SMILESCOC(=O)CSC1CCCCC1Sc1ccc(OC)cc1
InChIInChI=1S/C16H22O3S2/c1-18-12-7-9-13(10-8-12)21-15-6-4-3-5-14(15)20-11-16(17)19-2/h7-10,14-15H,3-6,11H2,1-2H3
InChIKeyUHLHYRDZXNQVQC-UHFFFAOYSA-N
XLogP4.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[2-(4-methylphenyl)sulfanylcyclohexyl]sulfanylacetate
CID 19000419
methyl 2-[2-(3-chlorophenyl)sulfanylcyclohexyl]sulfanylacetate
CID 19000399
methyl 2-[(1R,2R)-2-(2,6-dichlorophenyl)sulfanylcyclohexyl]sulfanylacetate
CID 54389907
methyl 2-[(1R,2R)-2-(2-bromophenyl)sulfanylcyclohexyl]sulfanylacetate
CID 54558732
methyl 2-[(1R,2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcyclopentyl]sulfanylacetate
CID 15287671
methyl 2-[3-(4-methoxyphenyl)sulfanyl-2-oxoazetidin-1-yl]acetate
CID 19605384
N-(2-methoxyethyl)-2-[(1R,2R)-2-(3-methoxyphenyl)sulfanylcyclohexyl]sulfanylacetamide
CID 54274321
2-[(1S,2R)-2-(4-methoxyphenyl)cyclohexyl]sulfanylacetic acid
CID 125464157
[2-(4-methoxyphenyl)sulfanylcyclopentyl]methanamine
CID 43530473
2-(4-methoxyphenyl)sulfanyl-N-propylcycloheptan-1-amine
CID 64621896
1-cyclopentyl-2-(4-methoxyphenyl)sulfanylethanone
CID 58762545
2-(4-methoxyphenyl)sulfanylcyclopropane-1-carboxylic acid
CID 117033541

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-methoxyphenyl)sulfanylcyclohexyl]sulfanylacetate?
The IUPAC name of methyl 2-[2-(4-methoxyphenyl)sulfanylcyclohexyl]sulfanylacetate (CID 19000435) is methyl 2-[2-(4-methoxyphenyl)sulfanylcyclohexyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[2-(4-methoxyphenyl)sulfanylcyclohexyl]sulfanylacetate?
The canonical SMILES for methyl 2-[2-(4-methoxyphenyl)sulfanylcyclohexyl]sulfanylacetate is COC(=O)CSC1CCCCC1Sc1ccc(OC)cc1.
What is the InChIKey of methyl 2-[2-(4-methoxyphenyl)sulfanylcyclohexyl]sulfanylacetate?
The InChIKey is UHLHYRDZXNQVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3S2/c1-18-12-7-9-13(10-8-12)21-15-6-4-3-5-14(15)20-11-16(17)19-2/h7-10,14-15H,3-6,11H2,1-2H3.
What are the key properties of methyl 2-[2-(4-methoxyphenyl)sulfanylcyclohexyl]sulfanylacetate?
methyl 2-[2-(4-methoxyphenyl)sulfanylcyclohexyl]sulfanylacetate has a molecular weight of 326.48 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-methoxyphenyl)sulfanylcyclohexyl]sulfanylacetate is sourced from PubChem (CID 19000435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).