1-[3-[(5-methyloxolan-2-yl)methylsulfanyl]phenyl]ethanone

C14H18O2S — CID 103140399

IUPAC1-[3-[(5-methyloxolan-2-yl)methylsulfanyl]phenyl]ethanone
SMILESCC(=O)c1cccc(SCC2CCC(C)O2)c1
InChIInChI=1S/C14H18O2S/c1-10-6-7-13(16-10)9-17-14-5-3-4-12(8-14)11(2)15/h3-5,8,10,13H,6-7,9H2,1-2H3
InChIKeyMKELMHHRXMKRLX-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.55
Rot. Bonds4

About 1-[3-[(5-methyloxolan-2-yl)methylsulfanyl]phenyl]ethanone

1-[3-[(5-methyloxolan-2-yl)methylsulfanyl]phenyl]ethanone (PubChem CID 103140399) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 1-[3-[(5-methyloxolan-2-yl)methylsulfanyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(5-methyloxolan-2-yl)methylsulfanyl]phenyl]ethanone
PubChem CID103140399
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name1-[3-[(5-methyloxolan-2-yl)methylsulfanyl]phenyl]ethanone
SMILESCC(=O)c1cccc(SCC2CCC(C)O2)c1
InChIInChI=1S/C14H18O2S/c1-10-6-7-13(16-10)9-17-14-5-3-4-12(8-14)11(2)15/h3-5,8,10,13H,6-7,9H2,1-2H3
InChIKeyMKELMHHRXMKRLX-UHFFFAOYSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-methyloxolan-2-yl)methylsulfanyl]phenyl]ethanone?
The IUPAC name of 1-[3-[(5-methyloxolan-2-yl)methylsulfanyl]phenyl]ethanone (CID 103140399) is 1-[3-[(5-methyloxolan-2-yl)methylsulfanyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[(5-methyloxolan-2-yl)methylsulfanyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[(5-methyloxolan-2-yl)methylsulfanyl]phenyl]ethanone is CC(=O)c1cccc(SCC2CCC(C)O2)c1.
What is the InChIKey of 1-[3-[(5-methyloxolan-2-yl)methylsulfanyl]phenyl]ethanone?
The InChIKey is MKELMHHRXMKRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c1-10-6-7-13(16-10)9-17-14-5-3-4-12(8-14)11(2)15/h3-5,8,10,13H,6-7,9H2,1-2H3.
What are the key properties of 1-[3-[(5-methyloxolan-2-yl)methylsulfanyl]phenyl]ethanone?
1-[3-[(5-methyloxolan-2-yl)methylsulfanyl]phenyl]ethanone has a molecular weight of 250.36 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-methyloxolan-2-yl)methylsulfanyl]phenyl]ethanone is sourced from PubChem (CID 103140399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).