1-[[4-(1-hydroxy-2-methylpropyl)cyclohexyl]methyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione

C18H31NO3S — CID 170411990

IUPAC1-[[4-(1-hydroxy-2-methylpropyl)cyclohexyl]methyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
SMILESCC(C)SC1CC(=O)N(CC2CCC(C(O)C(C)C)CC2)C1=O
InChIInChI=1S/C18H31NO3S/c1-11(2)17(21)14-7-5-13(6-8-14)10-19-16(20)9-15(18(19)22)23-12(3)4/h11-15,17,21H,5-10H2,1-4H3
InChIKeyUOPKCCGAEJPOPH-UHFFFAOYSA-N
MW341.52 g/mol
LogP3.08
Rot. Bonds6

About 1-[[4-(1-hydroxy-2-methylpropyl)cyclohexyl]methyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione

1-[[4-(1-hydroxy-2-methylpropyl)cyclohexyl]methyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione (PubChem CID 170411990) has the molecular formula C18H31NO3S and a molecular weight of 341.52 g/mol. Its IUPAC name is 1-[[4-(1-hydroxy-2-methylpropyl)cyclohexyl]methyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[[4-(1-hydroxy-2-methylpropyl)cyclohexyl]methyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
PubChem CID170411990
Molecular FormulaC18H31NO3S
Molecular Weight341.52 g/mol
Exact Mass341.20
IUPAC Name1-[[4-(1-hydroxy-2-methylpropyl)cyclohexyl]methyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
SMILESCC(C)SC1CC(=O)N(CC2CCC(C(O)C(C)C)CC2)C1=O
InChIInChI=1S/C18H31NO3S/c1-11(2)17(21)14-7-5-13(6-8-14)10-19-16(20)9-15(18(19)22)23-12(3)4/h11-15,17,21H,5-10H2,1-4H3
InChIKeyUOPKCCGAEJPOPH-UHFFFAOYSA-N
XLogP3.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.52
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[[4-(1-hydroxy-2-methylpropyl)cyclohexyl]methyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione with MolForge

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Related Compounds

1-[[4-(1-Hydroxy-3,3-dimethylbutyl)cyclohexyl]methyl]pyrrolidine-2,5-dione
CID 118667729
1-[[4-(1-Hydroxyethyl)cyclohexyl]methyl]-3-methylpyrrolidine-2,5-dione
CID 142388502
1-(11-Hydroxydodecyl)-3-propylsulfanylpyrrolidine-2,5-dione
CID 144068516
3-(Disulfanyl)-1-[[4-(1-hydroxy-2-methylpentyl)cyclohexyl]methyl]pyrrolidine-2,5-dione
CID 156188286
1-[[4-(1-Hydroxyethyl)cyclohexyl]methyl]-3-methylsulfanylpyrrolidine-2,5-dione
CID 166804920
CID 173936542
CID 173936542
3-(3-Hydroxy-4-methylpentyl)sulfanyl-1-[(4-propanoylcyclohexyl)methyl]pyrrolidine-2,5-dione
CID 176995251
S-[[1-[(3-hydroxycyclohexyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168665813
S-[[1-[(2-hydroxycyclohexyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168665814
S-[1-[(3-hydroxycyclohexyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704220
S-[1-[(2-hydroxycyclohexyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704221

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1-hydroxy-2-methylpropyl)cyclohexyl]methyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-[[4-(1-hydroxy-2-methylpropyl)cyclohexyl]methyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione (CID 170411990) is 1-[[4-(1-hydroxy-2-methylpropyl)cyclohexyl]methyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[[4-(1-hydroxy-2-methylpropyl)cyclohexyl]methyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[[4-(1-hydroxy-2-methylpropyl)cyclohexyl]methyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione is CC(C)SC1CC(=O)N(CC2CCC(C(O)C(C)C)CC2)C1=O.
What is the InChIKey of 1-[[4-(1-hydroxy-2-methylpropyl)cyclohexyl]methyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione?
The InChIKey is UOPKCCGAEJPOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO3S/c1-11(2)17(21)14-7-5-13(6-8-14)10-19-16(20)9-15(18(19)22)23-12(3)4/h11-15,17,21H,5-10H2,1-4H3.
What are the key properties of 1-[[4-(1-hydroxy-2-methylpropyl)cyclohexyl]methyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione?
1-[[4-(1-hydroxy-2-methylpropyl)cyclohexyl]methyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione has a molecular weight of 341.52 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1-hydroxy-2-methylpropyl)cyclohexyl]methyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 170411990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).