4-(2,2-dimethylpropylsulfanyl)-2-methylphenol

C12H18OS — CID 170743986

IUPAC4-(2,2-dimethylpropylsulfanyl)-2-methylphenol
SMILESCc1cc(SCC(C)(C)C)ccc1O
InChIInChI=1S/C12H18OS/c1-9-7-10(5-6-11(9)13)14-8-12(2,3)4/h5-7,13H,8H2,1-4H3
InChIKeyLHBSCNAESWOAFT-UHFFFAOYSA-N
MW210.34 g/mol
LogP3.84
Rot. Bonds2

About 4-(2,2-dimethylpropylsulfanyl)-2-methylphenol

4-(2,2-dimethylpropylsulfanyl)-2-methylphenol (PubChem CID 170743986) has the molecular formula C12H18OS and a molecular weight of 210.34 g/mol. Its IUPAC name is 4-(2,2-dimethylpropylsulfanyl)-2-methylphenol.

Molecular Properties

Compound Name4-(2,2-dimethylpropylsulfanyl)-2-methylphenol
PubChem CID170743986
Molecular FormulaC12H18OS
Molecular Weight210.34 g/mol
Exact Mass210.11
IUPAC Name4-(2,2-dimethylpropylsulfanyl)-2-methylphenol
SMILESCc1cc(SCC(C)(C)C)ccc1O
InChIInChI=1S/C12H18OS/c1-9-7-10(5-6-11(9)13)14-8-12(2,3)4/h5-7,13H,8H2,1-4H3
InChIKeyLHBSCNAESWOAFT-UHFFFAOYSA-N
XLogP3.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropylsulfanyl)-2-methylphenol?
The IUPAC name of 4-(2,2-dimethylpropylsulfanyl)-2-methylphenol (CID 170743986) is 4-(2,2-dimethylpropylsulfanyl)-2-methylphenol.
What is the SMILES notation for 4-(2,2-dimethylpropylsulfanyl)-2-methylphenol?
The canonical SMILES for 4-(2,2-dimethylpropylsulfanyl)-2-methylphenol is Cc1cc(SCC(C)(C)C)ccc1O.
What is the InChIKey of 4-(2,2-dimethylpropylsulfanyl)-2-methylphenol?
The InChIKey is LHBSCNAESWOAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18OS/c1-9-7-10(5-6-11(9)13)14-8-12(2,3)4/h5-7,13H,8H2,1-4H3.
What are the key properties of 4-(2,2-dimethylpropylsulfanyl)-2-methylphenol?
4-(2,2-dimethylpropylsulfanyl)-2-methylphenol has a molecular weight of 210.34 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropylsulfanyl)-2-methylphenol is sourced from PubChem (CID 170743986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).