1-fluoro-4-(1-methoxy-3-methylsulfanylpropan-2-yl)benzene

C11H15FOS — CID 123655311

IUPAC1-fluoro-4-(1-methoxy-3-methylsulfanylpropan-2-yl)benzene
SMILESCOCC(CSC)c1ccc(F)cc1
InChIInChI=1S/C11H15FOS/c1-13-7-10(8-14-2)9-3-5-11(12)6-4-9/h3-6,10H,7-8H2,1-2H3
InChIKeySEMAWXGYBKRPMM-UHFFFAOYSA-N
MW214.31 g/mol
LogP2.92
Rot. Bonds5

About 1-fluoro-4-(1-methoxy-3-methylsulfanylpropan-2-yl)benzene

1-fluoro-4-(1-methoxy-3-methylsulfanylpropan-2-yl)benzene (PubChem CID 123655311) has the molecular formula C11H15FOS and a molecular weight of 214.31 g/mol. Its IUPAC name is 1-fluoro-4-(1-methoxy-3-methylsulfanylpropan-2-yl)benzene.

Molecular Properties

Compound Name1-fluoro-4-(1-methoxy-3-methylsulfanylpropan-2-yl)benzene
PubChem CID123655311
Molecular FormulaC11H15FOS
Molecular Weight214.31 g/mol
Exact Mass214.08
IUPAC Name1-fluoro-4-(1-methoxy-3-methylsulfanylpropan-2-yl)benzene
SMILESCOCC(CSC)c1ccc(F)cc1
InChIInChI=1S/C11H15FOS/c1-13-7-10(8-14-2)9-3-5-11(12)6-4-9/h3-6,10H,7-8H2,1-2H3
InChIKeySEMAWXGYBKRPMM-UHFFFAOYSA-N
XLogP2.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-(1-methoxy-3-methylsulfanylpropan-2-yl)benzene?
The IUPAC name of 1-fluoro-4-(1-methoxy-3-methylsulfanylpropan-2-yl)benzene (CID 123655311) is 1-fluoro-4-(1-methoxy-3-methylsulfanylpropan-2-yl)benzene.
What is the SMILES notation for 1-fluoro-4-(1-methoxy-3-methylsulfanylpropan-2-yl)benzene?
The canonical SMILES for 1-fluoro-4-(1-methoxy-3-methylsulfanylpropan-2-yl)benzene is COCC(CSC)c1ccc(F)cc1.
What is the InChIKey of 1-fluoro-4-(1-methoxy-3-methylsulfanylpropan-2-yl)benzene?
The InChIKey is SEMAWXGYBKRPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FOS/c1-13-7-10(8-14-2)9-3-5-11(12)6-4-9/h3-6,10H,7-8H2,1-2H3.
What are the key properties of 1-fluoro-4-(1-methoxy-3-methylsulfanylpropan-2-yl)benzene?
1-fluoro-4-(1-methoxy-3-methylsulfanylpropan-2-yl)benzene has a molecular weight of 214.31 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-(1-methoxy-3-methylsulfanylpropan-2-yl)benzene is sourced from PubChem (CID 123655311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).