2-methyl-2-(2-methylsulfanyl-3-methylsulfonylphenyl)propan-1-ol

C12H18O3S2 — CID 117438762

IUPAC2-methyl-2-(2-methylsulfanyl-3-methylsulfonylphenyl)propan-1-ol
SMILESCSc1c(C(C)(C)CO)cccc1S(C)(=O)=O
InChIInChI=1S/C12H18O3S2/c1-12(2,8-13)9-6-5-7-10(11(9)16-3)17(4,14)15/h5-7,13H,8H2,1-4H3
InChIKeyRWBKFPJKFMNVAW-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.08
Rot. Bonds4

About 2-methyl-2-(2-methylsulfanyl-3-methylsulfonylphenyl)propan-1-ol

2-methyl-2-(2-methylsulfanyl-3-methylsulfonylphenyl)propan-1-ol (PubChem CID 117438762) has the molecular formula C12H18O3S2 and a molecular weight of 274.41 g/mol. Its IUPAC name is 2-methyl-2-(2-methylsulfanyl-3-methylsulfonylphenyl)propan-1-ol.

Molecular Properties

Compound Name2-methyl-2-(2-methylsulfanyl-3-methylsulfonylphenyl)propan-1-ol
PubChem CID117438762
Molecular FormulaC12H18O3S2
Molecular Weight274.41 g/mol
Exact Mass274.07
IUPAC Name2-methyl-2-(2-methylsulfanyl-3-methylsulfonylphenyl)propan-1-ol
SMILESCSc1c(C(C)(C)CO)cccc1S(C)(=O)=O
InChIInChI=1S/C12H18O3S2/c1-12(2,8-13)9-6-5-7-10(11(9)16-3)17(4,14)15/h5-7,13H,8H2,1-4H3
InChIKeyRWBKFPJKFMNVAW-UHFFFAOYSA-N
XLogP2.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-fluoro-4-methylsulfanyl-5-methylsulfonylphenyl)-2-methylpropan-1-ol
CID 117472304
2-[2,3-bis(1-hydroxy-2-methylpropan-2-yl)phenyl]-2-methylpropan-1-ol
CID 67918759
2-(2,5-difluoro-3-methylsulfonylphenyl)-2-methylpropan-1-ol
CID 117414933
O-[(2-methylsulfanyl-3-methylsulfonylphenyl)methyl]hydroxylamine
CID 117370949
2-[3-fluoro-2-(2-fluoropropan-2-yl)phenyl]-2-methylpropan-1-ol
CID 117328985
2-(3-chloro-2-methylphenyl)-2-methylpropan-1-ol
CID 117288137
2-[2-fluoro-3-(trifluoromethyl)phenyl]-2-methylpropan-1-ol
CID 117344265
methanesulfonic acid;2-methyl-2-[(10-methylsulfanylanthracen-9-yl)methylamino]propane-1,3-diol
CID 13375286
2-amino-2-(2-methylsulfanyl-3-methylsulfonylphenyl)acetic acid
CID 117440393
2-(5-fluoro-2-methoxy-4-methylsulfonylphenyl)-2-methylpropan-1-ol
CID 117442386
2-(2,3-dimethyl-5-methylsulfonylphenyl)-2-methylpropan-1-ol
CID 117394666
4-(1-hydroxy-2-methylpropan-2-yl)-1,3-benzoxathiol-2-one
CID 117322071

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2-methylsulfanyl-3-methylsulfonylphenyl)propan-1-ol?
The IUPAC name of 2-methyl-2-(2-methylsulfanyl-3-methylsulfonylphenyl)propan-1-ol (CID 117438762) is 2-methyl-2-(2-methylsulfanyl-3-methylsulfonylphenyl)propan-1-ol.
What is the SMILES notation for 2-methyl-2-(2-methylsulfanyl-3-methylsulfonylphenyl)propan-1-ol?
The canonical SMILES for 2-methyl-2-(2-methylsulfanyl-3-methylsulfonylphenyl)propan-1-ol is CSc1c(C(C)(C)CO)cccc1S(C)(=O)=O.
What is the InChIKey of 2-methyl-2-(2-methylsulfanyl-3-methylsulfonylphenyl)propan-1-ol?
The InChIKey is RWBKFPJKFMNVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S2/c1-12(2,8-13)9-6-5-7-10(11(9)16-3)17(4,14)15/h5-7,13H,8H2,1-4H3.
What are the key properties of 2-methyl-2-(2-methylsulfanyl-3-methylsulfonylphenyl)propan-1-ol?
2-methyl-2-(2-methylsulfanyl-3-methylsulfonylphenyl)propan-1-ol has a molecular weight of 274.41 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2-methylsulfanyl-3-methylsulfonylphenyl)propan-1-ol is sourced from PubChem (CID 117438762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).