1-[(4-ethenyl-2-pyridinyl)methylsulfanyl]propan-2-one

C11H13NOS — CID 89062588

IUPAC1-[(4-ethenyl-2-pyridinyl)methylsulfanyl]propan-2-one
SMILESC=Cc1ccnc(CSCC(C)=O)c1
InChIInChI=1S/C11H13NOS/c1-3-10-4-5-12-11(6-10)8-14-7-9(2)13/h3-6H,1,7-8H2,2H3
InChIKeyJBTGSXNHNMNITJ-UHFFFAOYSA-N
MW207.30 g/mol
LogP2.55
Rot. Bonds5

About 1-[(4-ethenyl-2-pyridinyl)methylsulfanyl]propan-2-one

1-[(4-ethenyl-2-pyridinyl)methylsulfanyl]propan-2-one (PubChem CID 89062588) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is 1-[(4-ethenyl-2-pyridinyl)methylsulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[(4-ethenyl-2-pyridinyl)methylsulfanyl]propan-2-one
PubChem CID89062588
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name1-[(4-ethenyl-2-pyridinyl)methylsulfanyl]propan-2-one
SMILESC=Cc1ccnc(CSCC(C)=O)c1
InChIInChI=1S/C11H13NOS/c1-3-10-4-5-12-11(6-10)8-14-7-9(2)13/h3-6H,1,7-8H2,2H3
InChIKeyJBTGSXNHNMNITJ-UHFFFAOYSA-N
XLogP2.55
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethenyl-2-pyridinyl)methylsulfanyl]propan-2-one?
The IUPAC name of 1-[(4-ethenyl-2-pyridinyl)methylsulfanyl]propan-2-one (CID 89062588) is 1-[(4-ethenyl-2-pyridinyl)methylsulfanyl]propan-2-one.
What is the SMILES notation for 1-[(4-ethenyl-2-pyridinyl)methylsulfanyl]propan-2-one?
The canonical SMILES for 1-[(4-ethenyl-2-pyridinyl)methylsulfanyl]propan-2-one is C=Cc1ccnc(CSCC(C)=O)c1.
What is the InChIKey of 1-[(4-ethenyl-2-pyridinyl)methylsulfanyl]propan-2-one?
The InChIKey is JBTGSXNHNMNITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c1-3-10-4-5-12-11(6-10)8-14-7-9(2)13/h3-6H,1,7-8H2,2H3.
What are the key properties of 1-[(4-ethenyl-2-pyridinyl)methylsulfanyl]propan-2-one?
1-[(4-ethenyl-2-pyridinyl)methylsulfanyl]propan-2-one has a molecular weight of 207.30 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethenyl-2-pyridinyl)methylsulfanyl]propan-2-one is sourced from PubChem (CID 89062588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).