[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-3-(2-sulfanylidenepyrrolidin-1-yl)hexanoate

C20H35NO2S — CID 122410893

IUPAC[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-3-(2-sulfanylidenepyrrolidin-1-yl)hexanoate
SMILESCCC[C@@H](CC(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C)N1CCCC1=S
InChIInChI=1S/C20H35NO2S/c1-5-7-16(21-11-6-8-19(21)24)13-20(22)23-18-12-15(4)9-10-17(18)14(2)3/h14-18H,5-13H2,1-4H3/t15-,16-,17+,18-/m0/s1
InChIKeySGWHYUCJWCZEDL-FJIDUMEYSA-N
MW353.57 g/mol
LogP4.97
Rot. Bonds7

About [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-3-(2-sulfanylidenepyrrolidin-1-yl)hexanoate

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-3-(2-sulfanylidenepyrrolidin-1-yl)hexanoate (PubChem CID 122410893) has the molecular formula C20H35NO2S and a molecular weight of 353.57 g/mol. Its IUPAC name is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-3-(2-sulfanylidenepyrrolidin-1-yl)hexanoate.

Molecular Properties

Compound Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-3-(2-sulfanylidenepyrrolidin-1-yl)hexanoate
PubChem CID122410893
Molecular FormulaC20H35NO2S
Molecular Weight353.57 g/mol
Exact Mass353.24
IUPAC Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-3-(2-sulfanylidenepyrrolidin-1-yl)hexanoate
SMILESCCC[C@@H](CC(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C)N1CCCC1=S
InChIInChI=1S/C20H35NO2S/c1-5-7-16(21-11-6-8-19(21)24)13-20(22)23-18-12-15(4)9-10-17(18)14(2)3/h14-18H,5-13H2,1-4H3/t15-,16-,17+,18-/m0/s1
InChIKeySGWHYUCJWCZEDL-FJIDUMEYSA-N
XLogP4.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.57
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-(bromomethyl)hexanoate
CID 170657865
(5-methyl-2-propan-2-ylcyclohexyl) 3-(5-methyl-2-propan-2-ylcyclohexyl)butanoate
CID 23619357
(5-methyl-2-propan-2-ylcyclohexyl) 2-oxopyrrolidine-1-carboxylate
CID 22044534
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
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) 3-propan-2-ylheptanoate
CID 71161265
(5-methyl-2-propan-2-ylcyclohexyl) 2-piperidin-1-ylacetate
CID 3092154
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxyacetate
CID 39870900
[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate
CID 172731984
trans-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-(2-oxopyrrolidin-1-yl)cyclopropane-1-carboxylate
CID 101334587
(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-methylpiperidin-1-yl)acetate
CID 3221410

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-3-(2-sulfanylidenepyrrolidin-1-yl)hexanoate?
The IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-3-(2-sulfanylidenepyrrolidin-1-yl)hexanoate (CID 122410893) is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-3-(2-sulfanylidenepyrrolidin-1-yl)hexanoate.
What is the SMILES notation for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-3-(2-sulfanylidenepyrrolidin-1-yl)hexanoate?
The canonical SMILES for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-3-(2-sulfanylidenepyrrolidin-1-yl)hexanoate is CCC[C@@H](CC(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C)N1CCCC1=S.
What is the InChIKey of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-3-(2-sulfanylidenepyrrolidin-1-yl)hexanoate?
The InChIKey is SGWHYUCJWCZEDL-FJIDUMEYSA-N. The full InChI is InChI=1S/C20H35NO2S/c1-5-7-16(21-11-6-8-19(21)24)13-20(22)23-18-12-15(4)9-10-17(18)14(2)3/h14-18H,5-13H2,1-4H3/t15-,16-,17+,18-/m0/s1.
What are the key properties of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-3-(2-sulfanylidenepyrrolidin-1-yl)hexanoate?
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-3-(2-sulfanylidenepyrrolidin-1-yl)hexanoate has a molecular weight of 353.57 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-3-(2-sulfanylidenepyrrolidin-1-yl)hexanoate is sourced from PubChem (CID 122410893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).