ethane;4-(1-methylsulfanylbutyl)phenol

C13H22OS — CID 144692141

IUPACethane;4-(1-methylsulfanylbutyl)phenol
SMILESCC.CCCC(SC)c1ccc(O)cc1
InChIInChI=1S/C11H16OS.C2H6/c1-3-4-11(13-2)9-5-7-10(12)8-6-9;1-2/h5-8,11-12H,3-4H2,1-2H3;1-2H3
InChIKeyQTQNRQRATDLMNW-UHFFFAOYSA-N
MW226.39 g/mol
LogP4.62
Rot. Bonds4

About ethane;4-(1-methylsulfanylbutyl)phenol

ethane;4-(1-methylsulfanylbutyl)phenol (PubChem CID 144692141) has the molecular formula C13H22OS and a molecular weight of 226.39 g/mol. Its IUPAC name is ethane;4-(1-methylsulfanylbutyl)phenol.

Molecular Properties

Compound Nameethane;4-(1-methylsulfanylbutyl)phenol
PubChem CID144692141
Molecular FormulaC13H22OS
Molecular Weight226.39 g/mol
Exact Mass226.14
IUPAC Nameethane;4-(1-methylsulfanylbutyl)phenol
SMILESCC.CCCC(SC)c1ccc(O)cc1
InChIInChI=1S/C11H16OS.C2H6/c1-3-4-11(13-2)9-5-7-10(12)8-6-9;1-2/h5-8,11-12H,3-4H2,1-2H3;1-2H3
InChIKeyQTQNRQRATDLMNW-UHFFFAOYSA-N
XLogP4.62
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;4-(1-methylsulfanylbutyl)phenol?
The IUPAC name of ethane;4-(1-methylsulfanylbutyl)phenol (CID 144692141) is ethane;4-(1-methylsulfanylbutyl)phenol.
What is the SMILES notation for ethane;4-(1-methylsulfanylbutyl)phenol?
The canonical SMILES for ethane;4-(1-methylsulfanylbutyl)phenol is CC.CCCC(SC)c1ccc(O)cc1.
What is the InChIKey of ethane;4-(1-methylsulfanylbutyl)phenol?
The InChIKey is QTQNRQRATDLMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16OS.C2H6/c1-3-4-11(13-2)9-5-7-10(12)8-6-9;1-2/h5-8,11-12H,3-4H2,1-2H3;1-2H3.
What are the key properties of ethane;4-(1-methylsulfanylbutyl)phenol?
ethane;4-(1-methylsulfanylbutyl)phenol has a molecular weight of 226.39 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(1-methylsulfanylbutyl)phenol is sourced from PubChem (CID 144692141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).