4-propan-2-yl-1-[[1-(sulfanylmethyl)cycloheptyl]methyl]pyrrolidin-2-one

C16H29NOS — CID 104512909

IUPAC4-propan-2-yl-1-[[1-(sulfanylmethyl)cycloheptyl]methyl]pyrrolidin-2-one
SMILESCC(C)C1CC(=O)N(CC2(CS)CCCCCC2)C1
InChIInChI=1S/C16H29NOS/c1-13(2)14-9-15(18)17(10-14)11-16(12-19)7-5-3-4-6-8-16/h13-14,19H,3-12H2,1-2H3
InChIKeyXFBYHBPKFIZDBY-UHFFFAOYSA-N
MW283.48 g/mol
LogP3.76
Rot. Bonds4

About 4-propan-2-yl-1-[[1-(sulfanylmethyl)cycloheptyl]methyl]pyrrolidin-2-one

4-propan-2-yl-1-[[1-(sulfanylmethyl)cycloheptyl]methyl]pyrrolidin-2-one (PubChem CID 104512909) has the molecular formula C16H29NOS and a molecular weight of 283.48 g/mol. Its IUPAC name is 4-propan-2-yl-1-[[1-(sulfanylmethyl)cycloheptyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-propan-2-yl-1-[[1-(sulfanylmethyl)cycloheptyl]methyl]pyrrolidin-2-one
PubChem CID104512909
Molecular FormulaC16H29NOS
Molecular Weight283.48 g/mol
Exact Mass283.20
IUPAC Name4-propan-2-yl-1-[[1-(sulfanylmethyl)cycloheptyl]methyl]pyrrolidin-2-one
SMILESCC(C)C1CC(=O)N(CC2(CS)CCCCCC2)C1
InChIInChI=1S/C16H29NOS/c1-13(2)14-9-15(18)17(10-14)11-16(12-19)7-5-3-4-6-8-16/h13-14,19H,3-12H2,1-2H3
InChIKeyXFBYHBPKFIZDBY-UHFFFAOYSA-N
XLogP3.76
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.48
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-1-[[1-(sulfanylmethyl)cycloheptyl]methyl]pyrrolidin-2-one?
The IUPAC name of 4-propan-2-yl-1-[[1-(sulfanylmethyl)cycloheptyl]methyl]pyrrolidin-2-one (CID 104512909) is 4-propan-2-yl-1-[[1-(sulfanylmethyl)cycloheptyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-propan-2-yl-1-[[1-(sulfanylmethyl)cycloheptyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 4-propan-2-yl-1-[[1-(sulfanylmethyl)cycloheptyl]methyl]pyrrolidin-2-one is CC(C)C1CC(=O)N(CC2(CS)CCCCCC2)C1.
What is the InChIKey of 4-propan-2-yl-1-[[1-(sulfanylmethyl)cycloheptyl]methyl]pyrrolidin-2-one?
The InChIKey is XFBYHBPKFIZDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NOS/c1-13(2)14-9-15(18)17(10-14)11-16(12-19)7-5-3-4-6-8-16/h13-14,19H,3-12H2,1-2H3.
What are the key properties of 4-propan-2-yl-1-[[1-(sulfanylmethyl)cycloheptyl]methyl]pyrrolidin-2-one?
4-propan-2-yl-1-[[1-(sulfanylmethyl)cycloheptyl]methyl]pyrrolidin-2-one has a molecular weight of 283.48 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-1-[[1-(sulfanylmethyl)cycloheptyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 104512909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).