[(1R,3S,6S)-3-ethylsulfanyl-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl acetate

C14H26O3S — CID 138976454

IUPAC[(1R,3S,6S)-3-ethylsulfanyl-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl acetate
SMILESCCS[C@H]1CC[C@](C)(O)[C@@H](COC(C)=O)C1(C)C
InChIInChI=1S/C14H26O3S/c1-6-18-12-7-8-14(5,16)11(13(12,3)4)9-17-10(2)15/h11-12,16H,6-9H2,1-5H3/t11-,12-,14-/m0/s1
InChIKeyZHETZBPGSFMHRF-OBJOEFQTSA-N
MW274.43 g/mol
LogP2.86
Rot. Bonds4

About [(1R,3S,6S)-3-ethylsulfanyl-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl acetate

[(1R,3S,6S)-3-ethylsulfanyl-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl acetate (PubChem CID 138976454) has the molecular formula C14H26O3S and a molecular weight of 274.43 g/mol. Its IUPAC name is [(1R,3S,6S)-3-ethylsulfanyl-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl acetate.

Molecular Properties

Compound Name[(1R,3S,6S)-3-ethylsulfanyl-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl acetate
PubChem CID138976454
Molecular FormulaC14H26O3S
Molecular Weight274.43 g/mol
Exact Mass274.16
IUPAC Name[(1R,3S,6S)-3-ethylsulfanyl-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl acetate
SMILESCCS[C@H]1CC[C@](C)(O)[C@@H](COC(C)=O)C1(C)C
InChIInChI=1S/C14H26O3S/c1-6-18-12-7-8-14(5,16)11(13(12,3)4)9-17-10(2)15/h11-12,16H,6-9H2,1-5H3/t11-,12-,14-/m0/s1
InChIKeyZHETZBPGSFMHRF-OBJOEFQTSA-N
XLogP2.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 100975612
CID 100975612
[(1R,2S,3S,6S)-2-ethenyl-3,6-dihydroxy-2,6-dimethylcyclohexyl]methyl acetate
CID 10911709
[(1S,2R,3R,4S)-3-(acetyloxymethyl)-4-hydroxy-2-(hydroxymethyl)-2,4-dimethylcyclohexyl]-chloromercury
CID 134856502
2-[(1S,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate
CID 906658
2-[(1R,2S,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate
CID 40539116
cis-(1S,2S)-1-(aminomethyl)-2-ethylsulfanylcyclobutan-1-ol
CID 95757361
trans-(1R,2S)-1-(aminomethyl)-2-ethylsulfanylcyclobutan-1-ol
CID 95757363
[(2R,3R,4S,5R)-3-acetyloxy-4-ethylsulfanyl-5-hydroxy-5-methyloxolan-2-yl]methyl acetate
CID 121003292
[(1'S,4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,6,7,8-hexahydro-1H-naphthalene]-1'-yl]methyl acetate
CID 23642987
[(E)-5-[(1R,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 162994762
(E)-N-[[(1R,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2-methylpent-2-enamide
CID 95972535
cyclopropylmethyl acetate
CID 538333

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,6S)-3-ethylsulfanyl-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl acetate?
The IUPAC name of [(1R,3S,6S)-3-ethylsulfanyl-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl acetate (CID 138976454) is [(1R,3S,6S)-3-ethylsulfanyl-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl acetate.
What is the SMILES notation for [(1R,3S,6S)-3-ethylsulfanyl-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl acetate?
The canonical SMILES for [(1R,3S,6S)-3-ethylsulfanyl-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl acetate is CCS[C@H]1CC[C@](C)(O)[C@@H](COC(C)=O)C1(C)C.
What is the InChIKey of [(1R,3S,6S)-3-ethylsulfanyl-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl acetate?
The InChIKey is ZHETZBPGSFMHRF-OBJOEFQTSA-N. The full InChI is InChI=1S/C14H26O3S/c1-6-18-12-7-8-14(5,16)11(13(12,3)4)9-17-10(2)15/h11-12,16H,6-9H2,1-5H3/t11-,12-,14-/m0/s1.
What are the key properties of [(1R,3S,6S)-3-ethylsulfanyl-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl acetate?
[(1R,3S,6S)-3-ethylsulfanyl-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl acetate has a molecular weight of 274.43 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,6S)-3-ethylsulfanyl-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl acetate is sourced from PubChem (CID 138976454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).