4-methyl-3-[(2-methylphenyl)methyl]-1,1-bis(methylsulfanyl)pentan-3-ol

C16H26OS2 — CID 11022914

IUPAC4-methyl-3-[(2-methylphenyl)methyl]-1,1-bis(methylsulfanyl)pentan-3-ol
SMILESCSC(CC(O)(Cc1ccccc1C)C(C)C)SC
InChIInChI=1S/C16H26OS2/c1-12(2)16(17,11-15(18-4)19-5)10-14-9-7-6-8-13(14)3/h6-9,12,15,17H,10-11H2,1-5H3
InChIKeyYPQYEWYKZGFZAF-UHFFFAOYSA-N
MW298.52 g/mol
LogP4.37
Rot. Bonds7

About 4-methyl-3-[(2-methylphenyl)methyl]-1,1-bis(methylsulfanyl)pentan-3-ol

4-methyl-3-[(2-methylphenyl)methyl]-1,1-bis(methylsulfanyl)pentan-3-ol (PubChem CID 11022914) has the molecular formula C16H26OS2 and a molecular weight of 298.52 g/mol. Its IUPAC name is 4-methyl-3-[(2-methylphenyl)methyl]-1,1-bis(methylsulfanyl)pentan-3-ol.

Molecular Properties

Compound Name4-methyl-3-[(2-methylphenyl)methyl]-1,1-bis(methylsulfanyl)pentan-3-ol
PubChem CID11022914
Molecular FormulaC16H26OS2
Molecular Weight298.52 g/mol
Exact Mass298.14
IUPAC Name4-methyl-3-[(2-methylphenyl)methyl]-1,1-bis(methylsulfanyl)pentan-3-ol
SMILESCSC(CC(O)(Cc1ccccc1C)C(C)C)SC
InChIInChI=1S/C16H26OS2/c1-12(2)16(17,11-15(18-4)19-5)10-14-9-7-6-8-13(14)3/h6-9,12,15,17H,10-11H2,1-5H3
InChIKeyYPQYEWYKZGFZAF-UHFFFAOYSA-N
XLogP4.37
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.52
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethyl-2-[(2-methylphenyl)methyl]butan-1-ol
CID 83151379
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CID 79450807
2-hydroxy-4-methyl-2-[(2-methylphenyl)methyl]pentanoic acid
CID 175280398
1,1,2-tris(2-methylphenyl)ethanol
CID 69269373
2,3,3-trimethyl-4-(2-methylphenyl)butan-2-ol
CID 58555255
2,3-dimethyl-1-[(2-methylphenyl)methylsulfanyl]butan-2-ol
CID 114447547
1-(2,2-dimethylpropyl)-2-methylbenzene
CID 21464495
1-amino-3-(2-methylphenyl)-2-[(2-methylphenyl)methyl]-1-naphthalen-1-ylpropan-2-ol
CID 23091401
2-methyl-1-(2-methylphenyl)-3-phenylpropan-2-ol
CID 114994895
3-(aminomethyl)-3-methyl-4-(2-methylphenyl)butan-2-ol
CID 65392997
N-[1-[(2-methylphenyl)methyl]cyclopropyl]-2-methylsulfanylpropanamide
CID 122559595
(2S)-N-[1-[(2-methylphenyl)methyl]cyclopropyl]-2-methylsulfanylpropanamide
CID 125438025

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(2-methylphenyl)methyl]-1,1-bis(methylsulfanyl)pentan-3-ol?
The IUPAC name of 4-methyl-3-[(2-methylphenyl)methyl]-1,1-bis(methylsulfanyl)pentan-3-ol (CID 11022914) is 4-methyl-3-[(2-methylphenyl)methyl]-1,1-bis(methylsulfanyl)pentan-3-ol.
What is the SMILES notation for 4-methyl-3-[(2-methylphenyl)methyl]-1,1-bis(methylsulfanyl)pentan-3-ol?
The canonical SMILES for 4-methyl-3-[(2-methylphenyl)methyl]-1,1-bis(methylsulfanyl)pentan-3-ol is CSC(CC(O)(Cc1ccccc1C)C(C)C)SC.
What is the InChIKey of 4-methyl-3-[(2-methylphenyl)methyl]-1,1-bis(methylsulfanyl)pentan-3-ol?
The InChIKey is YPQYEWYKZGFZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26OS2/c1-12(2)16(17,11-15(18-4)19-5)10-14-9-7-6-8-13(14)3/h6-9,12,15,17H,10-11H2,1-5H3.
What are the key properties of 4-methyl-3-[(2-methylphenyl)methyl]-1,1-bis(methylsulfanyl)pentan-3-ol?
4-methyl-3-[(2-methylphenyl)methyl]-1,1-bis(methylsulfanyl)pentan-3-ol has a molecular weight of 298.52 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(2-methylphenyl)methyl]-1,1-bis(methylsulfanyl)pentan-3-ol is sourced from PubChem (CID 11022914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).