[1-[1-(4-methylphenyl)sulfonyl-2-oxopiperidin-3-yl]-2,2-bis(methylsulfanyl)ethyl] acetate

C18H25NO5S3 — CID 10884518

IUPAC[1-[1-(4-methylphenyl)sulfonyl-2-oxopiperidin-3-yl]-2,2-bis(methylsulfanyl)ethyl] acetate
SMILESCSC(SC)C(OC(C)=O)C1CCCN(S(=O)(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C18H25NO5S3/c1-12-7-9-14(10-8-12)27(22,23)19-11-5-6-15(17(19)21)16(24-13(2)20)18(25-3)26-4/h7-10,15-16,18H,5-6,11H2,1-4H3
InChIKeyQVTPDRCHSRHYGD-UHFFFAOYSA-N
MW431.60 g/mol
LogP2.91
Rot. Bonds7

About [1-[1-(4-methylphenyl)sulfonyl-2-oxopiperidin-3-yl]-2,2-bis(methylsulfanyl)ethyl] acetate

[1-[1-(4-methylphenyl)sulfonyl-2-oxopiperidin-3-yl]-2,2-bis(methylsulfanyl)ethyl] acetate (PubChem CID 10884518) has the molecular formula C18H25NO5S3 and a molecular weight of 431.60 g/mol. Its IUPAC name is [1-[1-(4-methylphenyl)sulfonyl-2-oxopiperidin-3-yl]-2,2-bis(methylsulfanyl)ethyl] acetate.

Molecular Properties

Compound Name[1-[1-(4-methylphenyl)sulfonyl-2-oxopiperidin-3-yl]-2,2-bis(methylsulfanyl)ethyl] acetate
PubChem CID10884518
Molecular FormulaC18H25NO5S3
Molecular Weight431.60 g/mol
Exact Mass431.09
IUPAC Name[1-[1-(4-methylphenyl)sulfonyl-2-oxopiperidin-3-yl]-2,2-bis(methylsulfanyl)ethyl] acetate
SMILESCSC(SC)C(OC(C)=O)C1CCCN(S(=O)(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C18H25NO5S3/c1-12-7-9-14(10-8-12)27(22,23)19-11-5-6-15(17(19)21)16(24-13(2)20)18(25-3)26-4/h7-10,15-16,18H,5-6,11H2,1-4H3
InChIKeyQVTPDRCHSRHYGD-UHFFFAOYSA-N
XLogP2.91
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[1-(4-methylphenyl)sulfonyl-2-oxopiperidin-3-yl]-2,2-bis(methylsulfanyl)ethyl] acetate?
The IUPAC name of [1-[1-(4-methylphenyl)sulfonyl-2-oxopiperidin-3-yl]-2,2-bis(methylsulfanyl)ethyl] acetate (CID 10884518) is [1-[1-(4-methylphenyl)sulfonyl-2-oxopiperidin-3-yl]-2,2-bis(methylsulfanyl)ethyl] acetate.
What is the SMILES notation for [1-[1-(4-methylphenyl)sulfonyl-2-oxopiperidin-3-yl]-2,2-bis(methylsulfanyl)ethyl] acetate?
The canonical SMILES for [1-[1-(4-methylphenyl)sulfonyl-2-oxopiperidin-3-yl]-2,2-bis(methylsulfanyl)ethyl] acetate is CSC(SC)C(OC(C)=O)C1CCCN(S(=O)(=O)c2ccc(C)cc2)C1=O.
What is the InChIKey of [1-[1-(4-methylphenyl)sulfonyl-2-oxopiperidin-3-yl]-2,2-bis(methylsulfanyl)ethyl] acetate?
The InChIKey is QVTPDRCHSRHYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5S3/c1-12-7-9-14(10-8-12)27(22,23)19-11-5-6-15(17(19)21)16(24-13(2)20)18(25-3)26-4/h7-10,15-16,18H,5-6,11H2,1-4H3.
What are the key properties of [1-[1-(4-methylphenyl)sulfonyl-2-oxopiperidin-3-yl]-2,2-bis(methylsulfanyl)ethyl] acetate?
[1-[1-(4-methylphenyl)sulfonyl-2-oxopiperidin-3-yl]-2,2-bis(methylsulfanyl)ethyl] acetate has a molecular weight of 431.60 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(4-methylphenyl)sulfonyl-2-oxopiperidin-3-yl]-2,2-bis(methylsulfanyl)ethyl] acetate is sourced from PubChem (CID 10884518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).