(5-methyl-2-propan-2-ylcyclohexyl) 2-phenylsulfanylacetate

C18H26O2S — CID 176904323

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2-phenylsulfanylacetate
SMILESCC1CCC(C(C)C)C(OC(=O)CSc2ccccc2)C1
InChIInChI=1S/C18H26O2S/c1-13(2)16-10-9-14(3)11-17(16)20-18(19)12-21-15-7-5-4-6-8-15/h4-8,13-14,16-17H,9-12H2,1-3H3
InChIKeyFUWJRNSYBBTJPX-UHFFFAOYSA-N
MW306.47 g/mol
LogP4.78
Rot. Bonds5

About (5-methyl-2-propan-2-ylcyclohexyl) 2-phenylsulfanylacetate

(5-methyl-2-propan-2-ylcyclohexyl) 2-phenylsulfanylacetate (PubChem CID 176904323) has the molecular formula C18H26O2S and a molecular weight of 306.47 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2-phenylsulfanylacetate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2-phenylsulfanylacetate
PubChem CID176904323
Molecular FormulaC18H26O2S
Molecular Weight306.47 g/mol
Exact Mass306.17
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2-phenylsulfanylacetate
SMILESCC1CCC(C(C)C)C(OC(=O)CSc2ccccc2)C1
InChIInChI=1S/C18H26O2S/c1-13(2)16-10-9-14(3)11-17(16)20-18(19)12-21-15-7-5-4-6-8-15/h4-8,13-14,16-17H,9-12H2,1-3H3
InChIKeyFUWJRNSYBBTJPX-UHFFFAOYSA-N
XLogP4.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(Z)-7-[3-(phenylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 44387118
NO Data IN this field
CID 6711510
(Phenylthio)acetic acid, 2-phenylethyl ester
CID 533054
Ethyl 2-{[(4-fluorophenyl)sulfanyl]-methyl}-5-methylcyclohexanecarboxylate
CID 86596146
[(2S,3R,4S,5R,6R)-6-ethyl-4-fluoro-5-methyl-2-phenylsulfanyloxan-3-yl] acetate
CID 167535474
(6-Ethyl-4-fluoro-5-methyl-2-phenylsulfanyloxan-3-yl) acetate
CID 167656965
(Phenylthio)acetic acid, 4-hexadecyl ester
CID 531734
(Phenylthio)acetic acid, 1-cyclopentylethyl ester
CID 533052
(Phenylthio)acetic acid, 2-ethylcyclohexyl ester
CID 533053
(Phenylthio)acetic acid, 3-phenylpropyl ester
CID 533055
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-phenylsulfanylacetate
CID 11362062
(3R,3aR,6R,7aS)-6-methyl-3-(phenylsulfanylmethyl)-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 11565318

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-phenylsulfanylacetate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-phenylsulfanylacetate (CID 176904323) is (5-methyl-2-propan-2-ylcyclohexyl) 2-phenylsulfanylacetate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2-phenylsulfanylacetate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2-phenylsulfanylacetate is CC1CCC(C(C)C)C(OC(=O)CSc2ccccc2)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2-phenylsulfanylacetate?
The InChIKey is FUWJRNSYBBTJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2S/c1-13(2)16-10-9-14(3)11-17(16)20-18(19)12-21-15-7-5-4-6-8-15/h4-8,13-14,16-17H,9-12H2,1-3H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2-phenylsulfanylacetate?
(5-methyl-2-propan-2-ylcyclohexyl) 2-phenylsulfanylacetate has a molecular weight of 306.47 g/mol, XLogP of 4.78, 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-phenylsulfanylacetate is sourced from PubChem (CID 176904323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).