2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]propan-1-ol

C16H26OS — CID 112695464

IUPAC2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]propan-1-ol
SMILESCc1cc(C(C)(C)C)cc(C)c1CSC(C)CO
InChIInChI=1S/C16H26OS/c1-11-7-14(16(4,5)6)8-12(2)15(11)10-18-13(3)9-17/h7-8,13,17H,9-10H2,1-6H3
InChIKeyHAIYRIRVIQYCDB-UHFFFAOYSA-N
MW266.45 g/mol
LogP4.21
Rot. Bonds4

About 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]propan-1-ol

2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]propan-1-ol (PubChem CID 112695464) has the molecular formula C16H26OS and a molecular weight of 266.45 g/mol. Its IUPAC name is 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]propan-1-ol
PubChem CID112695464
Molecular FormulaC16H26OS
Molecular Weight266.45 g/mol
Exact Mass266.17
IUPAC Name2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]propan-1-ol
SMILESCc1cc(C(C)(C)C)cc(C)c1CSC(C)CO
InChIInChI=1S/C16H26OS/c1-11-7-14(16(4,5)6)8-12(2)15(11)10-18-13(3)9-17/h7-8,13,17H,9-10H2,1-6H3
InChIKeyHAIYRIRVIQYCDB-UHFFFAOYSA-N
XLogP4.21
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.45
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,4,6-trimethylphenyl)methylsulfanyl]propan-1-ol
CID 115659543
3-[(2,4,6-trimethylphenyl)methylsulfanyl]butan-1-ol
CID 66137036
2-[(2,4,6-trimethylphenyl)methylsulfanyl]propan-1-amine
CID 66219102
3-[(2,4,6-trimethylphenyl)methylsulfanyl]butanoic acid
CID 66136495
2-[(2,6-dichlorophenyl)methylsulfanyl]propan-1-ol
CID 115659330
2-[(2-methylphenyl)methylsulfanyl]propan-1-ol
CID 115659346
1-(4-tert-butyl-2,6-dimethylphenyl)-3-methylbutan-2-amine
CID 60818626
1-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]butan-2-amine
CID 66230785
2-[(4-tert-butyl-2,6-dimethylphenyl)methyl-propan-2-ylamino]ethanol
CID 60693669
(4-tert-butyl-2,6-dimethylphenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate
CID 8775883
2-[(2-chloro-4-methylphenyl)methylsulfanyl]propan-1-ol
CID 106865510
(4-tert-butyl-2,6-dimethylphenyl)methyl N,N'-dimethylcarbamimidothioate
CID 4845278

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]propan-1-ol?
The IUPAC name of 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]propan-1-ol (CID 112695464) is 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]propan-1-ol.
What is the SMILES notation for 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]propan-1-ol?
The canonical SMILES for 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]propan-1-ol is Cc1cc(C(C)(C)C)cc(C)c1CSC(C)CO.
What is the InChIKey of 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]propan-1-ol?
The InChIKey is HAIYRIRVIQYCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26OS/c1-11-7-14(16(4,5)6)8-12(2)15(11)10-18-13(3)9-17/h7-8,13,17H,9-10H2,1-6H3.
What are the key properties of 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]propan-1-ol?
2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]propan-1-ol has a molecular weight of 266.45 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]propan-1-ol is sourced from PubChem (CID 112695464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).