(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-chlorophenyl)sulfanylacetate

C18H25ClO2S — CID 45155655

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-chlorophenyl)sulfanylacetate
SMILESCC1CCC(C(C)C)C(OC(=O)CSc2ccc(Cl)cc2)C1
InChIInChI=1S/C18H25ClO2S/c1-12(2)16-9-4-13(3)10-17(16)21-18(20)11-22-15-7-5-14(19)6-8-15/h5-8,12-13,16-17H,4,9-11H2,1-3H3
InChIKeyIQDPLIHISAQUOO-UHFFFAOYSA-N
MW340.92 g/mol
LogP5.44
Rot. Bonds5

About (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-chlorophenyl)sulfanylacetate

(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-chlorophenyl)sulfanylacetate (PubChem CID 45155655) has the molecular formula C18H25ClO2S and a molecular weight of 340.92 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-chlorophenyl)sulfanylacetate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-chlorophenyl)sulfanylacetate
PubChem CID45155655
Molecular FormulaC18H25ClO2S
Molecular Weight340.92 g/mol
Exact Mass340.13
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-chlorophenyl)sulfanylacetate
SMILESCC1CCC(C(C)C)C(OC(=O)CSc2ccc(Cl)cc2)C1
InChIInChI=1S/C18H25ClO2S/c1-12(2)16-9-4-13(3)10-17(16)21-18(20)11-22-15-7-5-14(19)6-8-15/h5-8,12-13,16-17H,4,9-11H2,1-3H3
InChIKeyIQDPLIHISAQUOO-UHFFFAOYSA-N
XLogP5.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.92
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2363213
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 684889
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 7392628
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 25390278
(5-methyl-2-propan-2-ylcyclohexyl) 2-(2,4-dichlorophenoxy)acetate
CID 53297550
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate
CID 25390571
(5-methyl-2-propan-2-ylcyclohexyl) N-(4-chlorophenyl)carbamate
CID 18370052
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 124925356
(5-methyl-2-propan-2-ylcyclohexyl) 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
CID 55319677
[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
CID 25361503

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-chlorophenyl)sulfanylacetate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-chlorophenyl)sulfanylacetate (CID 45155655) is (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-chlorophenyl)sulfanylacetate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-chlorophenyl)sulfanylacetate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-chlorophenyl)sulfanylacetate is CC1CCC(C(C)C)C(OC(=O)CSc2ccc(Cl)cc2)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-chlorophenyl)sulfanylacetate?
The InChIKey is IQDPLIHISAQUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClO2S/c1-12(2)16-9-4-13(3)10-17(16)21-18(20)11-22-15-7-5-14(19)6-8-15/h5-8,12-13,16-17H,4,9-11H2,1-3H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-chlorophenyl)sulfanylacetate?
(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-chlorophenyl)sulfanylacetate has a molecular weight of 340.92 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-chlorophenyl)sulfanylacetate is sourced from PubChem (CID 45155655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).