2-[(4-methylphenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone

C14H19NOS — CID 875580

IUPAC2-[(4-methylphenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(CSCC(=O)N2CCCC2)cc1
InChIInChI=1S/C14H19NOS/c1-12-4-6-13(7-5-12)10-17-11-14(16)15-8-2-3-9-15/h4-7H,2-3,8-11H2,1H3
InChIKeyUGSWJNBMDVEDLN-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.85
Rot. Bonds4

About 2-[(4-methylphenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone

2-[(4-methylphenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 875580) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID875580
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name2-[(4-methylphenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(CSCC(=O)N2CCCC2)cc1
InChIInChI=1S/C14H19NOS/c1-12-4-6-13(7-5-12)10-17-11-14(16)15-8-2-3-9-15/h4-7H,2-3,8-11H2,1H3
InChIKeyUGSWJNBMDVEDLN-UHFFFAOYSA-N
XLogP2.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone (CID 875580) is 2-[(4-methylphenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(4-methylphenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(4-methylphenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone is Cc1ccc(CSCC(=O)N2CCCC2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is UGSWJNBMDVEDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-12-4-6-13(7-5-12)10-17-11-14(16)15-8-2-3-9-15/h4-7H,2-3,8-11H2,1H3.
What are the key properties of 2-[(4-methylphenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone?
2-[(4-methylphenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 249.38 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 875580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).