ethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]-3,3-dimethylbutanoate

C21H32O4S — CID 23256304

IUPACethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)[C@@H](C(C)(C)C)[C@@]1(O)CCCC[C@@H]1S(=O)c1ccc(C)cc1
InChIInChI=1S/C21H32O4S/c1-6-25-19(22)18(20(3,4)5)21(23)14-8-7-9-17(21)26(24)16-12-10-15(2)11-13-16/h10-13,17-18,23H,6-9,14H2,1-5H3/t17-,18-,21+,26?/m0/s1
InChIKeyMVNBPQULODXXKB-KFFSHKKJSA-N
MW380.55 g/mol
LogP4.00
Rot. Bonds5

About ethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]-3,3-dimethylbutanoate

ethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]-3,3-dimethylbutanoate (PubChem CID 23256304) has the molecular formula C21H32O4S and a molecular weight of 380.55 g/mol. Its IUPAC name is ethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]-3,3-dimethylbutanoate
PubChem CID23256304
Molecular FormulaC21H32O4S
Molecular Weight380.55 g/mol
Exact Mass380.20
IUPAC Nameethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)[C@@H](C(C)(C)C)[C@@]1(O)CCCC[C@@H]1S(=O)c1ccc(C)cc1
InChIInChI=1S/C21H32O4S/c1-6-25-19(22)18(20(3,4)5)21(23)14-8-7-9-17(21)26(24)16-12-10-15(2)11-13-16/h10-13,17-18,23H,6-9,14H2,1-5H3/t17-,18-,21+,26?/m0/s1
InChIKeyMVNBPQULODXXKB-KFFSHKKJSA-N
XLogP4.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.55
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]-3,3-dimethylbutanoate?
The IUPAC name of ethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]-3,3-dimethylbutanoate (CID 23256304) is ethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]-3,3-dimethylbutanoate?
The canonical SMILES for ethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]-3,3-dimethylbutanoate is CCOC(=O)[C@@H](C(C)(C)C)[C@@]1(O)CCCC[C@@H]1S(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]-3,3-dimethylbutanoate?
The InChIKey is MVNBPQULODXXKB-KFFSHKKJSA-N. The full InChI is InChI=1S/C21H32O4S/c1-6-25-19(22)18(20(3,4)5)21(23)14-8-7-9-17(21)26(24)16-12-10-15(2)11-13-16/h10-13,17-18,23H,6-9,14H2,1-5H3/t17-,18-,21+,26?/m0/s1.
What are the key properties of ethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]-3,3-dimethylbutanoate?
ethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]-3,3-dimethylbutanoate has a molecular weight of 380.55 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]-3,3-dimethylbutanoate is sourced from PubChem (CID 23256304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).