2,6-dimethyl-4-(thian-2-yl)phenol

C13H18OS — CID 151060396

IUPAC2,6-dimethyl-4-(thian-2-yl)phenol
SMILESCc1cc(C2CCCCS2)cc(C)c1O
InChIInChI=1S/C13H18OS/c1-9-7-11(8-10(2)13(9)14)12-5-3-4-6-15-12/h7-8,12,14H,3-6H2,1-2H3
InChIKeyMGAVPXHRXVCDPZ-UHFFFAOYSA-N
MW222.35 g/mol
LogP3.97
Rot. Bonds1

About 2,6-dimethyl-4-(thian-2-yl)phenol

2,6-dimethyl-4-(thian-2-yl)phenol (PubChem CID 151060396) has the molecular formula C13H18OS and a molecular weight of 222.35 g/mol. Its IUPAC name is 2,6-dimethyl-4-(thian-2-yl)phenol.

Molecular Properties

Compound Name2,6-dimethyl-4-(thian-2-yl)phenol
PubChem CID151060396
Molecular FormulaC13H18OS
Molecular Weight222.35 g/mol
Exact Mass222.11
IUPAC Name2,6-dimethyl-4-(thian-2-yl)phenol
SMILESCc1cc(C2CCCCS2)cc(C)c1O
InChIInChI=1S/C13H18OS/c1-9-7-11(8-10(2)13(9)14)12-5-3-4-6-15-12/h7-8,12,14H,3-6H2,1-2H3
InChIKeyMGAVPXHRXVCDPZ-UHFFFAOYSA-N
XLogP3.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-Di-tert-butyl-4-methylphenol
CID 31404
2,4,6-Trimethylphenol
CID 10698
2,6-Di-tert-butyl-4-ethylphenol
CID 20087
2-Methyl-4,6-bis[(octylthio)methyl]phenol
CID 113646
2,4-Dimethyl-6-tert-butylphenol
CID 15884
4,4'-Methylenebis(2,6-dimethylphenol)
CID 79345
2-Ethyl-4-methylphenol
CID 77462
4,6-Di-tert-butyl-o-cresol
CID 69224
2,4-Dimethyl-6-(1-methylpentadecyl)phenol
CID 164362
2,4-Bis[(dodecylthio)methyl]-6-methylphenol
CID 6850816
2,4-Dinonylphenol
CID 8735
4-Ethyl-2-methylphenol
CID 34857

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-(thian-2-yl)phenol?
The IUPAC name of 2,6-dimethyl-4-(thian-2-yl)phenol (CID 151060396) is 2,6-dimethyl-4-(thian-2-yl)phenol.
What is the SMILES notation for 2,6-dimethyl-4-(thian-2-yl)phenol?
The canonical SMILES for 2,6-dimethyl-4-(thian-2-yl)phenol is Cc1cc(C2CCCCS2)cc(C)c1O.
What is the InChIKey of 2,6-dimethyl-4-(thian-2-yl)phenol?
The InChIKey is MGAVPXHRXVCDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18OS/c1-9-7-11(8-10(2)13(9)14)12-5-3-4-6-15-12/h7-8,12,14H,3-6H2,1-2H3.
What are the key properties of 2,6-dimethyl-4-(thian-2-yl)phenol?
2,6-dimethyl-4-(thian-2-yl)phenol has a molecular weight of 222.35 g/mol, XLogP of 3.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(thian-2-yl)phenol is sourced from PubChem (CID 151060396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).