ethyl 2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohexyl]acetate

C17H24O3S — CID 10686265

IUPACethyl 2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohexyl]acetate
SMILESCCOC(=O)C[C@@]1(O)CCCC[C@@H]1Sc1ccc(C)cc1
InChIInChI=1S/C17H24O3S/c1-3-20-16(18)12-17(19)11-5-4-6-15(17)21-14-9-7-13(2)8-10-14/h7-10,15,19H,3-6,11-12H2,1-2H3/t15-,17-/m0/s1
InChIKeyOPWCCGPZFHTUPB-RDJZCZTQSA-N
MW308.44 g/mol
LogP3.71
Rot. Bonds5

About ethyl 2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohexyl]acetate

ethyl 2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohexyl]acetate (PubChem CID 10686265) has the molecular formula C17H24O3S and a molecular weight of 308.44 g/mol. Its IUPAC name is ethyl 2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohexyl]acetate
PubChem CID10686265
Molecular FormulaC17H24O3S
Molecular Weight308.44 g/mol
Exact Mass308.14
IUPAC Nameethyl 2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohexyl]acetate
SMILESCCOC(=O)C[C@@]1(O)CCCC[C@@H]1Sc1ccc(C)cc1
InChIInChI=1S/C17H24O3S/c1-3-20-16(18)12-17(19)11-5-4-6-15(17)21-14-9-7-13(2)8-10-14/h7-10,15,19H,3-6,11-12H2,1-2H3/t15-,17-/m0/s1
InChIKeyOPWCCGPZFHTUPB-RDJZCZTQSA-N
XLogP3.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 15667434
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CID 42108978
CID 257580
CID 257580
CID 401322
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CID 44370072
CID 44370072
CID 5149189
CID 5149189
CID 10341522
CID 10341522
CID 10991383
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CID 11545481
CID 11545481

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohexyl]acetate?
The IUPAC name of ethyl 2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohexyl]acetate (CID 10686265) is ethyl 2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohexyl]acetate?
The canonical SMILES for ethyl 2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohexyl]acetate is CCOC(=O)C[C@@]1(O)CCCC[C@@H]1Sc1ccc(C)cc1.
What is the InChIKey of ethyl 2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohexyl]acetate?
The InChIKey is OPWCCGPZFHTUPB-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H24O3S/c1-3-20-16(18)12-17(19)11-5-4-6-15(17)21-14-9-7-13(2)8-10-14/h7-10,15,19H,3-6,11-12H2,1-2H3/t15-,17-/m0/s1.
What are the key properties of ethyl 2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohexyl]acetate?
ethyl 2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohexyl]acetate has a molecular weight of 308.44 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohexyl]acetate is sourced from PubChem (CID 10686265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).